N,8-dimethyl-3-({[2-(2-oxopiperidin-1-yl)ethyl]amino}methyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 332730
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: c1(nc2n(c1CNCCN1C(=O)CCCC1)cccc2C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: O=C1CCCCN1CCNCc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C26H33N5O2/c1-20-9-8-16-31-22(19-27-14-18-30-15-7-6-12-23(30)32)24(28-25(20)31)26(33)29(2)17-13-21-10-4-3-5-11-21/h3-5,8-11,16,27H,6-7,12-15,17-19H2,1-2H3
• InChIKey: YZMCMGILMULKRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-3-({[2-(2-oxopiperidin-1-yl)ethyl]amino}methyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N,8-dimethyl-3-({[2-(2-oxopiperidin-1-yl)ethyl]amino}methyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N,8-dimethyl-3-({[2-(2-oxo-1-piperidinyl)ethyl]amino}methyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 极化性: 49.745102 Å^3
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.034065753
• LogD (pH = 7.4): 1.6974362
• Log P: 2.3654084
• 摩尔折射率: 131.7571 cm^3

Provided by Chembridge

• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.36