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

• ChemBase编号: 337740
• 分子式: C26H28F3N3O2
• 平均质量: 471.5146296
• 单一同位素质量: 471.21336181
• SMILES: c1([nH]c2c(c1)cc(cc2)F)C(=O)N1CCC(C(N(C(=O)CC)C)Cc2c(cc(cc2)F)F)CC1
• Canonical SMILES: CCC(=O)N(C(C1CCN(CC1)C(=O)c1[nH]c2c(c1)cc(cc2)F)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C26H28F3N3O2/c1-3-25(33)31(2)24(14-17-4-5-20(28)15-21(17)29)16-8-10-32(11-9-16)26(34)23-13-18-12-19(27)6-7-22(18)30-23/h4-7,12-13,15-16,24,30H,3,8-11,14H2,1-2H3
• InChIKey: JILUWSODIULWKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 4.205842
• Log P: 4.205846
• 摩尔折射率: 124.748 cm^3
• 极化性: 47.71058 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
• Acid pKa: 12.401724
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2058454

Provided by Chembridge

• Log P: 3.6
• LOG S: -6.15
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1