N-[2-(2,4-difluorophenyl)-1-[1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide

• ChemBase编号: 428188
• 分子式: C29H33F2N3O2
• 平均质量: 493.5880264
• 单一同位素质量: 493.25408375
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(C(=O)c2cc3c(c([nH]c3cc2)C)C)CC1)C)C1CC1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)C1CC1)C)C1CCN(CC1)C(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C29H33F2N3O2/c1-17-18(2)32-26-9-7-22(14-24(17)26)29(36)34-12-10-19(11-13-34)27(33(3)28(35)20-4-5-20)15-21-6-8-23(30)16-25(21)31/h6-9,14,16,19-20,27,32H,4-5,10-13,15H2,1-3H3
• InChIKey: FZHITKJRLOKRBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-[1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-[1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide
• 别名: N-(2-(2,4-difluorophenyl)-1-{1-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-4-piperidinyl}ethyl)-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 17.12671
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.935385
• LogD (pH = 7.4): 4.9353857
• Log P: 4.9353857
• 摩尔折射率: 137.6173 cm^3
• 极化性: 52.63922 Å^3
• 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.05
• LOG S: -7.58
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 6