1-[(2-fluorophenyl)methyl]-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 820790
• 分子式: C24H26FN3O2
• 平均质量: 407.4805432
• 单一同位素质量: 407.20090531
• SMILES: c1([nH]c2c(c1C)cccc2)CN(C(=O)C1CN(C(=O)CC1)Cc1c(F)cccc1)C
• Canonical SMILES: O=C(N(Cc1[nH]c2c(c1C)cccc2)C)C1CCC(=O)N(C1)Cc1ccccc1F
• InChI: InChI=1S/C24H26FN3O2/c1-16-19-8-4-6-10-21(19)26-22(16)15-27(2)24(30)18-11-12-23(29)28(14-18)13-17-7-3-5-9-20(17)25/h3-10,18,26H,11-15H2,1-2H3
• InChIKey: FHFBJPOFQQJFAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.756508
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2315295
• LogD (pH = 7.4): 3.2315297
• Log P: 3.2315297
• 摩尔折射率: 114.9039 cm^3
• 极化性: 44.791576 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.89
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5