1-(1,7-dimethyl-1H-indole-2-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 721876
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1cc2c(n1C)c(C)ccc2
• InChI: InChI=1S/C17H21N3O2/c1-11-5-3-6-12-9-14(19(2)15(11)12)17(22)20-8-4-7-13(10-20)16(18)21/h3,5-6,9,13H,4,7-8,10H2,1-2H3,(H2,18,21)
• InChIKey: ZXVDUJLZSYDHJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.63
• 极化表面积: 68.33 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 1
• Log P: -0.07

JChem

• 摩尔折射率: 85.8818 cm^3
• 极化性: 33.42225 Å^3
• 极化表面积: 68.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 16.130352
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4491742
• LogD (pH = 7.4): 1.4491743
• Log P: 1.4491743