2-(2-phenylethyl)-1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidine

• ChemBase编号: 446603
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: c1(c(n2c(n1)cccc2)CN1C(CCc2ccccc2)CCCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCCCC1CCc1ccccc1)cccc2)N1CCCC1
• InChI: InChI=1S/C26H32N4O/c31-26(28-16-8-9-17-28)25-23(30-19-7-5-13-24(30)27-25)20-29-18-6-4-12-22(29)15-14-21-10-2-1-3-11-21/h1-3,5,7,10-11,13,19,22H,4,6,8-9,12,14-18,20H2
• InChIKey: CJMXQGBFPYSJGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenylethyl)-1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidine
• IUPAC传统名: 2-(2-phenylethyl)-1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidine
• 别名: 3-{[2-(2-phenylethyl)-1-piperidinyl]methyl}-2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0270193
• LogD (pH = 7.4): 2.7211597
• Log P: 4.0784235
• 摩尔折射率: 126.1782 cm^3
• 极化性: 47.821632 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: 4.14
• LOG S: -4.45
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6