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

• ChemBase编号: 375990
• 分子式: C24H28FN3O
• 平均质量: 393.4970232
• 单一同位素质量: 393.22164075
• SMILES: C(=O)(N(CC1CN(CCc2ccc(F)cc2)CCC1)C)c1cc2[nH]ccc2cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1ccc2c(c1)[nH]cc2)C
• InChI: InChI=1S/C24H28FN3O/c1-27(24(29)21-7-6-20-10-12-26-23(20)15-21)16-19-3-2-13-28(17-19)14-11-18-4-8-22(25)9-5-18/h4-10,12,15,19,26H,2-3,11,13-14,16-17H2,1H3
• InChIKey: PNNNBJWGCOXHRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060208
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8570092
• LogD (pH = 7.4): 2.4533057
• Log P: 4.0548
• 摩尔折射率: 115.7706 cm^3
• 极化性: 44.91461 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: -5.35
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6