2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 401272
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)Cc2nc(sc2)C)CCC1
• Canonical SMILES: Cc1scc(n1)CC(=O)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H22N4OS/c1-12-5-3-7-16-18(12)22-19(21-16)14-6-4-8-23(10-14)17(24)9-15-11-25-13(2)20-15/h3,5,7,11,14H,4,6,8-10H2,1-2H3,(H,21,22)
• InChIKey: OWMILPGFWJQBIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethanone
• 别名: 4-methyl-2-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.237628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4243765
• LogD (pH = 7.4): 2.7606425
• Log P: 2.7674654
• 摩尔折射率: 98.2929 cm^3
• 极化性: 38.900116 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.02
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3