6-(1-cyclopentylpiperidine-3-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase编号: 328314
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: n1(c2c(cc1C(=O)N)CCN(C(=O)C1CN(C3CCCC3)CCC1)C2)C
• Canonical SMILES: O=C(N1CCc2c(C1)n(C)c(c2)C(=O)N)C1CCCN(C1)C1CCCC1
• InChI: InChI=1S/C20H30N4O2/c1-22-17(19(21)25)11-14-8-10-24(13-18(14)22)20(26)15-5-4-9-23(12-15)16-6-2-3-7-16/h11,15-16H,2-10,12-13H2,1H3,(H2,21,25)
• InChIKey: KHDNSXUCIPNPLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-cyclopentylpiperidine-3-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: 6-(1-cyclopentylpiperidine-3-carbonyl)-1-methyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: 6-[(1-cyclopentyl-3-piperidinyl)carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.119283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2945971
• LogD (pH = 7.4): -1.4568183
• Log P: 1.1728632
• 摩尔折射率: 102.6559 cm^3
• 极化性: 38.96526 Å^3
• 极化表面积: 71.57 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: 1
• Log P: 1.99
• LOG S: -3.51
• 极化表面积: 71.57 Å^2
• 可自由旋转的化学键: 3