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

• ChemBase编号: 376690
• 分子式: C24H28FN3O
• 平均质量: 393.4970232
• 单一同位素质量: 393.22164075
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(F)cc2)CC1)C)c1cc2c([nH]cc2)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C24H28FN3O/c1-27(24(29)21-4-7-23-20(16-21)8-12-26-23)17-19-10-14-28(15-11-19)13-9-18-2-5-22(25)6-3-18/h2-8,12,16,19,26H,9-11,13-15,17H2,1H3
• InChIKey: RRCKJZNYSAADHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9187
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.84075934
• LogD (pH = 7.4): 2.4588637
• Log P: 4.013243
• 摩尔折射率: 115.8694 cm^3
• 极化性: 44.912033 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: -5.36
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6