3-[(3S,4R)-1-benzyl-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide

• ChemBase ID: 384162
• Molecular Formular: C34H43FN4O2
• Molecular Mass: 558.7292232
• Monoisotopic Mass: 558.33700486
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)NCCc2ccc(cc2)OC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C34H43FN4O2/c1-41-30-14-11-27(12-15-30)17-19-36-34(40)16-13-29-26-37(25-28-7-3-2-4-8-28)20-18-32(29)38-21-23-39(24-22-38)33-10-6-5-9-31(33)35/h2-12,14-15,29,32H,13,16-26H2,1H3,(H,36,40)/t29-,32+/m0/s1
• InChIKey: BYVFSVJPVXRCIB-BHDXBOSCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.802089
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8604696
• LogD (pH = 7.4): 3.2971752
• Log P: 5.142806
• Molar Refractivity: 164.6503 cm^3
• Polarizability: 63.256927 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.93
• LOG S: -5.68
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 10