N-{imidazo[1,2-a]pyridin-2-ylmethyl}-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 450375
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c2n(cc1CNC(=O)C1CN(C(=O)CC1)CCc1ncccc1)cccc2
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C21H23N5O2/c27-20-8-7-16(14-26(20)12-9-17-5-1-3-10-22-17)21(28)23-13-18-15-25-11-4-2-6-19(25)24-18/h1-6,10-11,15-16H,7-9,12-14H2,(H,23,28)
• InChIKey: GJMCZDHVTRRTQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-(imidazo[1,2-a]pyridin-2-ylmethyl)-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.907224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27828902
• LogD (pH = 7.4): 0.2868675
• Log P: 0.3015548
• 摩尔折射率: 105.1621 cm^3
• 极化性: 40.246174 Å^3
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -3.54
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 6