1-{4-[4-({[4-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]benzoyl}piperidin-3-ol

• ChemBase编号: 413523
• 分子式: C25H30F3N3O2
• 平均质量: 461.5198096
• 单一同位素质量: 461.22901188
• SMILES: N1(C(=O)c2ccc(N3CCC(NCc4ccc(C(F)(F)F)cc4)CC3)cc2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C25H30F3N3O2/c26-25(27,28)20-7-3-18(4-8-20)16-29-21-11-14-30(15-12-21)22-9-5-19(6-10-22)24(33)31-13-1-2-23(32)17-31/h3-10,21,23,29,32H,1-2,11-17H2
• InChIKey: MJGJHXLDRCTWRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-({[4-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]benzoyl}piperidin-3-ol
• IUPAC传统名: 1-{4-[4-({[4-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]benzoyl}piperidin-3-ol
• 别名: 1-[4-(4-{[4-(trifluoromethyl)benzyl]amino}-1-piperidinyl)benzoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.866882
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21275221
• LogD (pH = 7.4): 1.2207735
• Log P: 3.4008243
• 摩尔折射率: 123.6046 cm^3
• 极化性: 45.826454 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.48
• LOG S: -6.22
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5