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

• ChemBase编号: 824596
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(C(=O)N2CCC(c3nc4c([nH]3)cccc4C)CC2)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C19H22N4O2S/c1-11-5-4-6-14-15(11)22-17(21-14)13-7-9-23(10-8-13)18(24)16-12(2)20-19(25-3)26-16/h4-6,13H,7-10H2,1-3H3,(H,21,22)
• InChIKey: XECNXYBDTFQIFM-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-4-yl]-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-4-methyl-1H-1,3-benzodiazole
• 别名: 2-{1-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-piperidinyl}-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5574193
• LogD (pH = 7.4): 2.905643
• Log P: 2.9128659
• 摩尔折射率: 100.6389 cm^3
• 极化性: 39.400574 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: 2.14
• LOG S: -3.73
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3