N-[2-(2,4-difluorophenyl)-1-{1-[4-(propan-2-yloxy)benzoyl]piperidin-4-yl}ethyl]-N-methylcyclopropanecarboxamide

• ChemBase编号: 341862
• 分子式: C28H34F2N2O3
• 平均质量: 484.5779664
• 单一同位素质量: 484.2537494
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(C(=O)c2ccc(OC(C)C)cc2)CC1)C)C1CC1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)N1CCC(CC1)C(N(C(=O)C1CC1)C)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C28H34F2N2O3/c1-18(2)35-24-10-7-21(8-11-24)28(34)32-14-12-19(13-15-32)26(31(3)27(33)20-4-5-20)16-22-6-9-23(29)17-25(22)30/h6-11,17-20,26H,4-5,12-16H2,1-3H3
• InChIKey: GCXVVNAXARAHHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.739352
• LogD (pH = 7.4): 4.7393527
• Log P: 4.7393527
• 摩尔折射率: 131.9705 cm^3
• 极化性: 50.148746 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.86
• LOG S: -6.68
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7