N,N-diethyl-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidine-3-carboxamide

• ChemBase编号: 840373
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1c(N2CC(C(=O)N(CC)CC)CCC2)ccc2c1[nH]cc2
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)c1ccc2c(n1)[nH]cc2)CC
• InChI: InChI=1S/C17H24N4O/c1-3-20(4-2)17(22)14-6-5-11-21(12-14)15-8-7-13-9-10-18-16(13)19-15/h7-10,14H,3-6,11-12H2,1-2H3,(H,18,19)
• InChIKey: IJWBRWIBJGQCGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidine-3-carboxamide
• 别名: N,N-diethyl-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.499593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9636927
• LogD (pH = 7.4): 2.4929576
• Log P: 2.5073423
• 摩尔折射率: 89.023 cm^3
• 极化性: 34.005108 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.6
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4