N-[2-(2,4-difluorophenyl)-1-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide

• ChemBase编号: 373756
• 分子式: C27H32F2N2O4
• 平均质量: 486.5507864
• 单一同位素质量: 486.23301395
• SMILES: C(=O)(c1c(OC)cccc1OC)N1CCC(C(N(C(=O)C2CC2)C)Cc2c(cc(cc2)F)F)CC1
• Canonical SMILES: COc1cccc(c1C(=O)N1CCC(CC1)C(N(C(=O)C1CC1)C)Cc1ccc(cc1F)F)OC
• InChI: InChI=1S/C27H32F2N2O4/c1-30(26(32)18-7-8-18)22(15-19-9-10-20(28)16-21(19)29)17-11-13-31(14-12-17)27(33)25-23(34-2)5-4-6-24(25)35-3/h4-6,9-10,16-18,22H,7-8,11-15H2,1-3H3
• InChIKey: HUMCOPOSQFVIJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide
• 别名: N-{2-(2,4-difluorophenyl)-1-[1-(2,6-dimethoxybenzoyl)-4-piperidinyl]ethyl}-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8082979
• LogD (pH = 7.4): 3.8082983
• Log P: 3.8082983
• 摩尔折射率: 129.2663 cm^3
• 极化性: 49.0298 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -5.27
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6