1-(5-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)azocane

• ChemBase编号: 504828
• 分子式: C24H31N5OS
• 平均质量: 437.60084
• 单一同位素质量: 437.22493164
• SMILES: c1(c(n2c(n1)scc2)CN1CCC(CC1)c1ccncc1)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCC(CC1)c1ccncc1)ccs2)N1CCCCCCC1
• InChI: InChI=1S/C24H31N5OS/c30-23(28-12-4-2-1-3-5-13-28)22-21(29-16-17-31-24(29)26-22)18-27-14-8-20(9-15-27)19-6-10-25-11-7-19/h6-7,10-11,16-17,20H,1-5,8-9,12-15,18H2
• InChIKey: HMQCACGTKLEJFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)azocane
• IUPAC传统名: 1-(5-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)azocane
• 别名: 6-(1-azocanylcarbonyl)-5-{[4-(4-pyridinyl)-1-piperidinyl]methyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0314485
• LogD (pH = 7.4): 2.7862146
• Log P: 3.1315117
• 摩尔折射率: 136.4051 cm^3
• 极化性: 47.438232 Å^3
• 极化表面积: 53.74 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: 3.02
• LOG S: -3.87
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4