(1,4-dioxan-2-ylmethyl)(methyl){[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine

• ChemBase编号: 479697
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(CC1OCCOC1)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1cccc2C)C(=O)N1CCCCC1)CC1COCCO1
• InChI: InChI=1S/C21H30N4O3/c1-16-7-6-10-25-18(14-23(2)13-17-15-27-11-12-28-17)19(22-20(16)25)21(26)24-8-4-3-5-9-24/h6-7,10,17H,3-5,8-9,11-15H2,1-2H3
• InChIKey: CRIPNNHPPHSLRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)(methyl){[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)(methyl){[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• 别名: (1,4-dioxan-2-ylmethyl)methyl{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.34229875
• LogD (pH = 7.4): 1.2061244
• Log P: 1.4628687
• 摩尔折射率: 109.8278 cm^3
• 极化性: 41.453156 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.3
• LOG S: -1.04
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5