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

• ChemBase编号: 793276
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(nc2n(c1CNCC1c3c(CCO1)cccc3)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCC1OCCc3c1cccc3)cccc2C)N1CCCCC1
• InChI: InChI=1S/C25H30N4O2/c1-18-8-7-14-29-21(23(27-24(18)29)25(30)28-12-5-2-6-13-28)16-26-17-22-20-10-4-3-9-19(20)11-15-31-22/h3-4,7-10,14,22,26H,2,5-6,11-13,15-17H2,1H3
• InChIKey: YBVBBHPWXAYGLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3,4-dihydro-1H-2-benzopyran-1-ylmethyl)({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: (3,4-dihydro-1H-2-benzopyran-1-ylmethyl)({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: (3,4-dihydro-1H-isochromen-1-ylmethyl){[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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48671314
• LogD (pH = 7.4): 2.2181654
• Log P: 3.0626829
• 摩尔折射率: 123.3808 cm^3
• 极化性: 46.57446 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.96
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5