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

• ChemBase编号: 501051
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: n12c(nc(c1)CNC(=O)C1CN(C(=O)CC1)CCCN1CCOCC1)ccc(c2)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C22H31N5O3/c1-17-3-5-20-24-19(16-27(20)14-17)13-23-22(29)18-4-6-21(28)26(15-18)8-2-7-25-9-11-30-12-10-25/h3,5,14,16,18H,2,4,6-13,15H2,1H3,(H,23,29)
• InChIKey: YXHLYCSLQPOHJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: -0.15020533
• 摩尔折射率: 115.5294 cm^3
• 极化性: 44.024704 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.174174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.302491
• LogD (pH = 7.4): -0.29691195

Provided by Chembridge

• Log P: 0.81
• LOG S: -1.92
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1