N,8-dimethyl-N-(2-phenylethyl)-3-(piperidin-1-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 542123
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCCCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CN1CCCCC1)cccc2C)CCc1ccccc1
• InChI: InChI=1S/C24H30N4O/c1-19-10-9-16-28-21(18-27-14-7-4-8-15-27)22(25-23(19)28)24(29)26(2)17-13-20-11-5-3-6-12-20/h3,5-6,9-12,16H,4,7-8,13-15,17-18H2,1-2H3
• InChIKey: MLDDQASDTCWYLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-N-(2-phenylethyl)-3-(piperidin-1-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N,8-dimethyl-N-(2-phenylethyl)-3-(piperidin-1-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N,8-dimethyl-N-(2-phenylethyl)-3-(1-piperidinylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3951235
• LogD (pH = 7.4): 3.1285274
• Log P: 3.681712
• 摩尔折射率: 119.4072 cm^3
• 极化性: 44.864735 Å^3
• 极化表面积: 40.85 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: 4
• 质子供体: 0
• Log P: 3.64
• LOG S: -4.12
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6