N-[2-(2,4-difluorophenyl)-1-[1-(1H-indole-5-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide

• ChemBase编号: 386320
• 分子式: C27H29F2N3O2
• 平均质量: 465.5348664
• 单一同位素质量: 465.22278362
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(C(=O)c2cc3c([nH]cc3)cc2)CC1)C)C1CC1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)C1CC1)C)C1CCN(CC1)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C27H29F2N3O2/c1-31(26(33)18-2-3-18)25(15-19-4-6-22(28)16-23(19)29)17-9-12-32(13-10-17)27(34)21-5-7-24-20(14-21)8-11-30-24/h4-8,11,14,16-18,25,30H,2-3,9-10,12-13,15H2,1H3
• InChIKey: HUGGDDIOFWQCHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-[1-(1H-indole-5-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-[1-(1H-indole-5-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide
• 别名: N-{2-(2,4-difluorophenyl)-1-[1-(1H-indol-5-ylcarbonyl)-4-piperidinyl]ethyl}-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.916997
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2224026
• LogD (pH = 7.4): 4.222403
• Log P: 4.222403
• 摩尔折射率: 127.4264 cm^3
• 极化性: 49.117237 Å^3

Provided by Chembridge

• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1
• Log P: 3.1
• LOG S: -6.6