N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethyl-1H-indole-3-carboxamide

• ChemBase编号: 694576
• 分子式: C25H30FN3O
• 平均质量: 407.5236032
• 单一同位素质量: 407.23729082
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1cn(c2c1cccc2)C)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C25H30FN3O/c1-27-18-22(21-8-4-6-10-24(21)27)25(30)28(2)17-19-11-14-29(15-12-19)16-13-20-7-3-5-9-23(20)26/h3-10,18-19H,11-17H2,1-2H3
• InChIKey: ZOHNELJSOJCUTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethyl-1H-indole-3-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethylindole-3-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N,1-dimethyl-1H-indole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.324324
• LogD (pH = 7.4): 3.0670245
• Log P: 4.2369194
• 摩尔折射率: 120.7661 cm^3
• 极化性: 46.68341 Å^3
• 极化表面积: 28.48 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: 3
• 质子供体: 0
• Log P: 3.99
• LOG S: -5.57
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 6