3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide

• ChemBase ID: 451014
• Molecular Formular: C35H43FN4O2
• Molecular Mass: 570.7399232
• Monoisotopic Mass: 570.33700486
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)CCC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C35H43FN4O2/c1-42-31-13-10-26(11-14-31)24-37-35(41)15-12-29-25-40(30-22-27-6-2-3-7-28(27)23-30)17-16-33(29)38-18-20-39(21-19-38)34-9-5-4-8-32(34)36/h2-11,13-14,29-30,33H,12,15-25H2,1H3,(H,37,41)/t29-,33+/m0/s1
• InChIKey: VESMCDMBVCPZET-RYCFQHDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
• Synonyms: 3-{(3S*,4R*)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-(4-methoxybenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.598108
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8298009
• LogD (pH = 7.4): 2.9126215
• Log P: 5.2424617
• Molar Refractivity: 167.6301 cm^3
• Polarizability: 64.211334 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.79
• LOG S: -6.21
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 8