N-{imidazo[1,2-a]pyridin-2-ylmethyl}-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 343281
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1c2n(cc1CNC(=O)C1CN(C(=O)CC1)CCN1CCOCC1)cccc2
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C20H27N5O3/c26-19-5-4-16(14-25(19)8-7-23-9-11-28-12-10-23)20(27)21-13-17-15-24-6-2-1-3-18(24)22-17/h1-3,6,15-16H,4-5,7-14H2,(H,21,27)
• InChIKey: JQODLZFEUABAAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.159466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1393123
• LogD (pH = 7.4): -0.772337
• Log P: -0.72358644
• 摩尔折射率: 105.6228 cm^3
• 极化性: 40.42875 Å^3
• 极化表面积: 79.18 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: 6
• 质子供体: 1
• Log P: 0.06
• LOG S: -1.01
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6