N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-indole-6-carboxamide

• ChemBase编号: 345626
• 分子式: C24H28FN3O
• 平均质量: 393.4970232
• 单一同位素质量: 393.22164075
• SMILES: C(=O)(N(CC1CCN(CCc2cc(F)ccc2)CC1)C)c1cc2[nH]ccc2cc1
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)c1ccc2c(c1)[nH]cc2)C
• InChI: InChI=1S/C24H28FN3O/c1-27(24(29)21-6-5-20-7-11-26-23(20)16-21)17-19-9-13-28(14-10-19)12-8-18-3-2-4-22(25)15-18/h2-7,11,15-16,19,26H,8-10,12-14,17H2,1H3
• InChIKey: YHVKYAOMXQWRTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-indole-6-carboxamide
• IUPAC传统名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-indole-6-carboxamide
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.060239
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0840616
• LogD (pH = 7.4): 2.8224115
• Log P: 4.013243
• 摩尔折射率: 115.8694 cm^3
• 极化性: 44.91501 Å^3
• 极化表面积: 39.34 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: 3.65
• LOG S: -5.34
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6