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

• ChemBase编号: 585430
• 分子式: C26H32F3N3O2
• 平均质量: 475.5463896
• 单一同位素质量: 475.24466194
• SMILES: N1(C(=O)c2ccc(N3CCC(NCc4cc(C(F)(F)F)ccc4)CC3)cc2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H32F3N3O2/c27-26(28,29)22-5-1-3-19(15-22)16-30-23-10-13-31(14-11-23)24-8-6-21(7-9-24)25(34)32-12-2-4-20(17-32)18-33/h1,3,5-9,15,20,23,30,33H,2,4,10-14,16-18H2
• InChIKey: OWPYUGUHPYLTIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.26229277
• LogD (pH = 7.4): 1.3011531
• Log P: 3.445579
• 摩尔折射率: 128.5446 cm^3
• 极化性: 47.65631 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.07
• LOG S: -6.49
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6