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

• ChemBase编号: 366805
• 分子式: C24H33N5O2
• 平均质量: 423.55112
• 单一同位素质量: 423.26342532
• SMILES: c1(c(n2c(n1)cccc2)CN1CCC(C(=O)N2CCCCC2)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)Cc1c(nc2n1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C24H33N5O2/c30-23(27-11-3-1-4-12-27)19-9-16-26(17-10-19)18-20-22(24(31)28-13-6-7-14-28)25-21-8-2-5-15-29(20)21/h2,5,8,15,19H,1,3-4,6-7,9-14,16-18H2
• InChIKey: WLDYGAOHTNPUMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidine-1-carbonyl)-1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidine
• IUPAC传统名: 4-(piperidine-1-carbonyl)-1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidine
• 别名: 3-{[4-(1-piperidinylcarbonyl)-1-piperidinyl]methyl}-2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9043181
• LogD (pH = 7.4): 0.8004673
• Log P: 1.2744738
• 摩尔折射率: 122.5369 cm^3
• 极化性: 46.14246 Å^3
• 极化表面积: 61.16 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: 0.33
• LOG S: -2.75
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 4