1-({6-[methyl(2-phenylethyl)carbamoyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidine-4-carboxamide

• ChemBase编号: 790477
• 分子式: C22H27N5O2S
• 平均质量: 425.54708
• 单一同位素质量: 425.18854613
• SMILES: c1(c(n2c(n1)scc2)CN1CCC(C(=O)N)CC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CN1CCC(CC1)C(=O)N)ccs2)CCc1ccccc1
• InChI: InChI=1S/C22H27N5O2S/c1-25(10-7-16-5-3-2-4-6-16)21(29)19-18(27-13-14-30-22(27)24-19)15-26-11-8-17(9-12-26)20(23)28/h2-6,13-14,17H,7-12,15H2,1H3,(H2,23,28)
• InChIKey: HFBGGJODKODUKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({6-[methyl(2-phenylethyl)carbamoyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({6-[methyl(2-phenylethyl)carbamoyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidine-4-carboxamide
• 别名: 5-{[4-(aminocarbonyl)-1-piperidinyl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.519882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13348977
• LogD (pH = 7.4): 1.3848766
• Log P: 1.6177937
• 摩尔折射率: 130.0041 cm^3
• 极化性: 44.842545 Å^3
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.33
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 7