1-cyclohexyl-4-{3-[(2-methylpyrrolidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}piperazine

• ChemBase编号: 470613
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: c1(c(n2c(n1)cccc2)CN1C(CCC1)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: CC1CCCN1Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C24H35N5O/c1-19-8-7-12-28(19)18-21-23(25-22-11-5-6-13-29(21)22)24(30)27-16-14-26(15-17-27)20-9-3-2-4-10-20/h5-6,11,13,19-20H,2-4,7-10,12,14-18H2,1H3
• InChIKey: OFBQXGIJXWATCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-{3-[(2-methylpyrrolidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}piperazine
• IUPAC传统名: 1-cyclohexyl-4-{3-[(2-methylpyrrolidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}piperazine
• 别名: 2-[(4-cyclohexylpiperazin-1-yl)carbonyl]-3-[(2-methylpyrrolidin-1-yl)methyl]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): -2.230259
• LogD (pH = 7.4): 1.2876714
• Log P: 2.7735527
• 摩尔折射率: 121.8805 cm^3
• 极化性: 46.457188 Å^3
• 极化表面积: 44.09 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: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -4.25
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 4