3-[(3S,4R)-1-benzyl-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide

• ChemBase编号: 416817
• 分子式: C34H41F3N4O2
• 平均质量: 594.7101496
• 单一同位素质量: 594.31816123
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3ccccc3)CCC(=O)NCc3ccc(cc3)OC)CC2)ccc1)(F)(F)F
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C34H41F3N4O2/c1-43-31-13-10-26(11-14-31)23-38-33(42)15-12-28-25-39(24-27-6-3-2-4-7-27)17-16-32(28)41-20-18-40(19-21-41)30-9-5-8-29(22-30)34(35,36)37/h2-11,13-14,22,28,32H,12,15-21,23-25H2,1H3,(H,38,42)/t28-,32+/m0/s1
• InChIKey: DONJQOYUORNANO-GMCHKSTQSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-benzyl-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
• 别名: 3-((3S*,4R*)-1-benzyl-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)-N-(4-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.62996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9674063
• LogD (pH = 7.4): 3.6086507
• Log P: 5.5892916
• 摩尔折射率: 165.6526 cm^3
• 极化性: 62.665443 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.17
• LOG S: -7.0
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9