4-(1-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-4-yl)thiomorpholine

• ChemBase编号: 692954
• 分子式: C24H35N5OS
• 平均质量: 441.6326
• 单一同位素质量: 441.25623177
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCC(N2CCSCC2)CC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCC(CC1)N1CCSCC1)cccc2C)N1CCCCC1
• InChI: InChI=1S/C24H35N5OS/c1-19-6-5-11-29-21(22(25-23(19)29)24(30)28-9-3-2-4-10-28)18-26-12-7-20(8-13-26)27-14-16-31-17-15-27/h5-6,11,20H,2-4,7-10,12-18H2,1H3
• InChIKey: WGAODUYWQOZDJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-4-yl)thiomorpholine
• IUPAC传统名: 4-(1-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-4-yl)thiomorpholine
• 别名: 8-methyl-2-(1-piperidinylcarbonyl)-3-{[4-(4-thiomorpholinyl)-1-piperidinyl]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): -1.8796104
• LogD (pH = 7.4): 0.16313437
• Log P: 2.0565424
• 摩尔折射率: 130.8508 cm^3
• 极化性: 49.440666 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: 2.22
• LOG S: -3.05
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 4