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

• ChemBase编号: 689926
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: c1(n2c(nc1C)cccc2)CN(C(=O)C1CN(C(=O)CC1)CCN1CCOCC1)C
• Canonical SMILES: O=C(N(Cc1c(C)nc2n1cccc2)C)C1CCC(=O)N(C1)CCN1CCOCC1
• InChI: InChI=1S/C22H31N5O3/c1-17-19(27-8-4-3-5-20(27)23-17)16-24(2)22(29)18-6-7-21(28)26(15-18)10-9-25-11-13-30-14-12-25/h3-5,8,18H,6-7,9-16H2,1-2H3
• InChIKey: FMYONQSVOVUFRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0800653
• LogD (pH = 7.4): -0.5866433
• Log P: -0.530011
• 摩尔折射率: 115.5107 cm^3
• 极化性: 44.02736 Å^3
• 极化表面积: 70.39 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: 0
• Log P: 0.46
• LOG S: 0.21
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6