2-{[1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 751122
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(C(=O)N2CC(Cc3nc4c([nH]3)cccc4)CCC2)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H22N4O2S/c1-12-17(26-19(20-12)25-2)18(24)23-9-5-6-13(11-23)10-16-21-14-7-3-4-8-15(14)22-16/h3-4,7-8,13H,5-6,9-11H2,1-2H3,(H,21,22)
• InChIKey: WYPHJJSGUKIPGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole
• 别名: 2-({1-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]-3-piperidinyl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.827973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.430885
• LogD (pH = 7.4): 2.661966
• Log P: 2.6659997
• 摩尔折射率: 100.0958 cm^3
• 极化性: 39.4774 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.56
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4