3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 518113
• 分子式: C34H41F3N4O2
• 平均质量: 594.7101496
• 单一同位素质量: 594.31816123
• SMILES: C(c1cc(CNC(=O)CC[C@@H]2[C@H](N3CCN(c4c(OC)cccc4)CC3)CCN(C2)Cc2ccccc2)ccc1)(F)(F)F
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)NCc1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C34H41F3N4O2/c1-43-32-13-6-5-12-31(32)41-20-18-40(19-21-41)30-16-17-39(24-26-8-3-2-4-9-26)25-28(30)14-15-33(42)38-23-27-10-7-11-29(22-27)34(35,36)37/h2-13,22,28,30H,14-21,23-25H2,1H3,(H,38,42)/t28-,30+/m0/s1
• InChIKey: PYQVQURRIODVGI-MFMCTBQISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-{(3S*,4R*)-1-benzyl-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}-N-[3-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.3187475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1036698
• LogD (pH = 7.4): 3.6748893
• Log P: 5.5892916
• 摩尔折射率: 165.6526 cm^3
• 极化性: 62.666584 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: 4.79
• LOG S: -6.74
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9