N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 512357
• 分子式: C22H26N4O3S
• 平均质量: 426.53184
• 单一同位素质量: 426.17256171
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNC(=O)C1CN(C(=O)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCc1cn2c(n1)sc(c2C)C
• InChI: InChI=1S/C22H26N4O3S/c1-14-15(2)30-22-24-18(13-26(14)22)10-23-21(28)17-7-8-20(27)25(12-17)11-16-5-4-6-19(9-16)29-3/h4-6,9,13,17H,7-8,10-12H2,1-3H3,(H,23,28)
• InChIKey: HRNZRTRDXWXLHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-1-(3-methoxybenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.844082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8768499
• LogD (pH = 7.4): 1.9215928
• Log P: 1.9221947
• 摩尔折射率: 127.387 cm^3
• 极化性: 44.053204 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -4.45
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5