5-fluoro-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-1H-indole-2-carboxamide

• ChemBase编号: 485530
• 分子式: C25H29F2N3O2
• 平均质量: 441.5134664
• 单一同位素质量: 441.22278362
• SMILES: c1([nH]c2c(c1)cc(cc2)F)C(=O)N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc2c([nH]1)ccc(c2)F)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H29F2N3O2/c1-32-13-12-30(25(31)24-15-20-14-21(26)6-7-23(20)28-24)16-18-8-10-29(11-9-18)17-19-4-2-3-5-22(19)27/h2-7,14-15,18,28H,8-13,16-17H2,1H3
• InChIKey: VXSHSEFFBOYMSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 5-fluoro-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-1H-indole-2-carboxamide
• 别名: 5-fluoro-N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.398186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.250554
• LogD (pH = 7.4): 3.017135
• Log P: 3.7403097
• 摩尔折射率: 122.2518 cm^3
• 极化性: 47.172626 Å^3
• 极化表面积: 48.57 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: 1
• Log P: 4.16
• LOG S: -5.02
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7