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

• ChemBase编号: 520839
• 分子式: C23H33N5OS
• 平均质量: 427.60602
• 单一同位素质量: 427.2405817
• SMILES: c1(c(n2c(n1)cccc2)CN1CCSCC1)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCSCC1)cccc2)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C23H33N5OS/c29-23(27-12-10-26(11-13-27)19-6-2-1-3-7-19)22-20(18-25-14-16-30-17-15-25)28-9-5-4-8-21(28)24-22/h4-5,8-9,19H,1-3,6-7,10-18H2
• InChIKey: RUXQUZYQLYTMAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}thiomorpholine
• IUPAC传统名: 4-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}thiomorpholine
• 别名: 2-[(4-cyclohexyl-1-piperazinyl)carbonyl]-3-(4-thiomorpholinylmethyl)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): -1.5030221
• LogD (pH = 7.4): 1.5474612
• Log P: 2.3123388
• 摩尔折射率: 125.2808 cm^3
• 极化性: 47.676304 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: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -2.59
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 4