N-(1-{1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-4-yl}-2-(4-fluorophenyl)ethyl)-2-methoxy-N-methylacetamide

• ChemBase编号: 431312
• 分子式: C26H34ClFN2O4
• 平均质量: 493.0105632
• 单一同位素质量: 492.21911348
• SMILES: c1(c(c(CN2CCC(C(N(C(=O)COC)C)Cc3ccc(F)cc3)CC2)ccc1OC)Cl)OC
• Canonical SMILES: COCC(=O)N(C(C1CCN(CC1)Cc1ccc(c(c1Cl)OC)OC)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C26H34ClFN2O4/c1-29(24(31)17-32-2)22(15-18-5-8-21(28)9-6-18)19-11-13-30(14-12-19)16-20-7-10-23(33-3)26(34-4)25(20)27/h5-10,19,22H,11-17H2,1-4H3
• InChIKey: BSMOYWRWAYSURY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-4-yl}-2-(4-fluorophenyl)ethyl)-2-methoxy-N-methylacetamide
• IUPAC传统名: N-(1-{1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-4-yl}-2-(4-fluorophenyl)ethyl)-2-methoxy-N-methylacetamide
• 别名: N-[1-[1-(2-chloro-3,4-dimethoxybenzyl)-4-piperidinyl]-2-(4-fluorophenyl)ethyl]-2-methoxy-N-methylacetamide

理论计算性质

Provided by Chembridge

• LOG S: -2.23
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 4.08

JChem

• 摩尔折射率: 132.5798 cm^3
• 极化性: 51.329018 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 19.831573
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9583045
• LogD (pH = 7.4): 3.5995736
• Log P: 3.9591277