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

• ChemBase编号: 381613
• 分子式: C23H35N5O
• 平均质量: 397.5569
• 单一同位素质量: 397.28416077
• SMILES: c1(c(n2c(n1)cccc2)CN(CCC)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: CCCN(Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1)C
• InChI: InChI=1S/C23H35N5O/c1-3-12-25(2)18-20-22(24-21-11-7-8-13-28(20)21)23(29)27-16-14-26(15-17-27)19-9-5-4-6-10-19/h7-8,11,13,19H,3-6,9-10,12,14-18H2,1-2H3
• InChIKey: NFAYCMDTZRITPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)propylamine
• IUPAC传统名: {[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)propylamine
• 别名: ({2-[(4-cyclohexylpiperazin-1-yl)carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)methyl(propyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2349248
• LogD (pH = 7.4): 1.282041
• Log P: 2.8305106
• 摩尔折射率: 119.1933 cm^3
• 极化性: 45.345108 Å^3
• 极化表面积: 44.09 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: 2.78
• LOG S: -4.47
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 6