N-(2,4-difluorophenyl)-3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidine-1-carboxamide

• ChemBase编号: 486869
• 分子式: C23H29F2N3O3
• 平均质量: 433.4914664
• 单一同位素质量: 433.21769824
• SMILES: C(=O)(N1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)Nc1c(cc(cc1)F)F
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)Nc2ccc(cc2F)F)C)ccc1OC
• InChI: InChI=1S/C23H29F2N3O3/c1-27(12-10-16-6-9-21(30-2)22(13-16)31-3)18-5-4-11-28(15-18)23(29)26-20-8-7-17(24)14-19(20)25/h6-9,13-14,18H,4-5,10-12,15H2,1-3H3,(H,26,29)
• InChIKey: ZVRRYRZOZQDHDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-difluorophenyl)-3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidine-1-carboxamide
• IUPAC传统名: N-(2,4-difluorophenyl)-3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidine-1-carboxamide
• 别名: N-(2,4-difluorophenyl)-3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.525183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64519274
• LogD (pH = 7.4): 2.2827725
• Log P: 3.7921674
• 摩尔折射率: 117.3482 cm^3
• 极化性: 43.9531 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.78
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5