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

• ChemBase编号: 669236
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4C)CCC2)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C19H22N4O2S/c1-11-6-4-8-14-15(11)22-17(21-14)13-7-5-9-23(10-13)18(24)16-12(2)20-19(25-3)26-16/h4,6,8,13H,5,7,9-10H2,1-3H3,(H,21,22)
• InChIKey: UIRZWJMGMKCDAD-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]-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• 别名: 2-{1-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]-3-piperidinyl}-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7270436
• LogD (pH = 7.4): 3.0619676
• Log P: 3.0687733
• 摩尔折射率: 100.4849 cm^3
• 极化性: 39.4005 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.76
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3