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

• ChemBase编号: 443499
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(C1CCOC1)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(C1COCC1)Cc1c(nc2n1cccc2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H28N4O2/c1-15-7-6-11-24-17(13-22(2)16-8-12-26-14-16)18(21-19(15)24)20(25)23-9-4-3-5-10-23/h6-7,11,16H,3-5,8-10,12-14H2,1-2H3
• InChIKey: KBHMWUDJDKWNHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.38927507
• LogD (pH = 7.4): 1.2344254
• Log P: 1.569804
• 摩尔折射率: 103.6497 cm^3
• 极化性: 38.908897 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -1.58
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4