N-methyl-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperidine-2-carboxamide

• ChemBase编号: 855496
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N2C(C(=O)NC)CCCC2)[nH]c2c(c1C)cc(cc2C)C
• Canonical SMILES: CNC(=O)C1CCCCN1C(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C19H25N3O2/c1-11-9-12(2)16-14(10-11)13(3)17(21-16)19(24)22-8-6-5-7-15(22)18(23)20-4/h9-10,15,21H,5-8H2,1-4H3,(H,20,23)
• InChIKey: YSVIEIVYTOHFOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperidine-2-carboxamide
• IUPAC传统名: N-methyl-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperidine-2-carboxamide
• 别名: N-methyl-1-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.028374
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7873046
• LogD (pH = 7.4): 2.7873046
• Log P: 2.7873046
• 摩尔折射率: 95.7082 cm^3
• 极化性: 37.032562 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.17
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 2