3-[(3S,4R)-1-benzyl-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]propanamide

• ChemBase ID: 314229
• Molecular Formular: C34H43FN4O3
• Molecular Mass: 574.7286232
• Monoisotopic Mass: 574.33191948
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)NCc2cc(cc(c2)OC)OC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1cc(CNC(=O)CC[C@H]2CN(CC[C@H]2N2CCN(CC2)c2ccccc2F)Cc2ccccc2)cc(c1)OC
• InChI: InChI=1S/C34H43FN4O3/c1-41-29-20-27(21-30(22-29)42-2)23-36-34(40)13-12-28-25-37(24-26-8-4-3-5-9-26)15-14-32(28)38-16-18-39(19-17-38)33-11-7-6-10-31(33)35/h3-11,20-22,28,32H,12-19,23-25H2,1-2H3,(H,36,40)/t28-,32+/m0/s1
• InChIKey: HPSLQNLRKJHICK-GMCHKSTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-1-benzyl-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-[(3S,4R)-1-benzyl-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]propanamide
• Synonyms: 3-{(3S*,4R*)-1-benzyl-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-(3,5-dimethoxybenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.46904
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.41413715
• LogD (pH = 7.4): 2.8508427
• Log P: 4.6964736
• Molar Refractivity: 166.3585 cm^3
• Polarizability: 63.92477 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.95
• LOG S: -5.23
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 9