(1-{4-[4-({[2-fluoro-5-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]benzoyl}piperidin-3-yl)methanol

• ChemBase编号: 337191
• 分子式: C26H31F4N3O2
• 平均质量: 493.5368528
• 单一同位素质量: 493.23524013
• SMILES: N1(C(=O)c2ccc(N3CCC(NCc4cc(C(F)(F)F)ccc4F)CC3)cc2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C26H31F4N3O2/c27-24-8-5-21(26(28,29)30)14-20(24)15-31-22-9-12-32(13-10-22)23-6-3-19(4-7-23)25(35)33-11-1-2-18(16-33)17-34/h3-8,14,18,22,31,34H,1-2,9-13,15-17H2
• InChIKey: ZHGJJFZTIIGZAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{4-[4-({[2-fluoro-5-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]benzoyl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{4-[4-({[2-fluoro-5-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]benzoyl}piperidin-3-yl)methanol
• 别名: {1-[4-(4-{[2-fluoro-5-(trifluoromethyl)benzyl]amino}-1-piperidinyl)benzoyl]-3-piperidinyl}methanol

理论计算性质

Provided by Chembridge

• LOG S: -6.67
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 3.21

JChem

• 摩尔折射率: 128.761 cm^3
• 极化性: 47.405163 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
• Acid pKa: 15.430613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.59735656
• LogD (pH = 7.4): 2.1330922
• Log P: 3.588281