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

• ChemBase编号: 382231
• 分子式: C27H33ClF3N3O2
• 平均质量: 524.0180296
• 单一同位素质量: 523.22133965
• SMILES: C(c1ccc(CNC(=O)CC[C@@H]2[C@H](N3CCOCC3)CCN(C2)Cc2ccc(Cl)cc2)cc1)(F)(F)F
• Canonical SMILES: O=C(NCc1ccc(cc1)C(F)(F)F)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C27H33ClF3N3O2/c28-24-8-3-21(4-9-24)18-33-12-11-25(34-13-15-36-16-14-34)22(19-33)5-10-26(35)32-17-20-1-6-23(7-2-20)27(29,30)31/h1-4,6-9,22,25H,5,10-19H2,(H,32,35)/t22-,25+/m0/s1
• InChIKey: QFJHRWOJDMRTFJ-WIOPSUGQSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-{[4-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-{[4-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-[(3S*,4R*)-1-(4-chlorobenzyl)-4-(4-morpholinyl)-3-piperidinyl]-N-[4-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.25201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9406124
• LogD (pH = 7.4): 3.2715557
• Log P: 4.394267
• 摩尔折射率: 136.5201 cm^3
• 极化性: 52.05181 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.3
• LOG S: -4.81
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8