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

• ChemBase编号: 533190
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: n12c(nc(c1)CCNC(=O)C1CN(C(=O)CC1)CCN1CCOCC1)cccc2
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C21H29N5O3/c27-20-5-4-17(15-26(20)10-9-24-11-13-29-14-12-24)21(28)22-7-6-18-16-25-8-2-1-3-19(25)23-18/h1-3,8,16-17H,4-7,9-15H2,(H,22,28)
• InChIKey: AODNSULJXNCIAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.584167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0948477
• LogD (pH = 7.4): -0.5476661
• Log P: -0.48657373
• 摩尔折射率: 110.3222 cm^3
• 极化性: 42.2664 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.001
• LOG S: -1.5
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7