6-(1-ethyl-6-oxopiperidine-3-carbonyl)-N,N,1-trimethyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase编号: 539448
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(n(c2c(c1)CCN(C(=O)C1CN(C(=O)CC1)CC)C2)C)C(=O)N(C)C
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)N1CCc2c(C1)n(C)c(c2)C(=O)N(C)C
• InChI: InChI=1S/C19H28N4O3/c1-5-22-11-14(6-7-17(22)24)18(25)23-9-8-13-10-15(19(26)20(2)3)21(4)16(13)12-23/h10,14H,5-9,11-12H2,1-4H3
• InChIKey: WHUMTDYHCGMWIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-ethyl-6-oxopiperidine-3-carbonyl)-N,N,1-trimethyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: 6-(1-ethyl-6-oxopiperidine-3-carbonyl)-N,N,1-trimethyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: 6-[(1-ethyl-6-oxo-3-piperidinyl)carbonyl]-N,N,1-trimethyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.32957903
• LogD (pH = 7.4): -0.32957864
• Log P: -0.32957864
• 摩尔折射率: 100.4102 cm^3
• 极化性: 37.566956 Å^3
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -1.4
• LOG S: -1.94
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 3