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

• ChemBase编号: 687480
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(C(=O)N2CCC(c3nc4c([nH]3)cccc4C)CC2)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H22N4OS/c1-11-5-4-6-15-16(11)22-18(21-15)14-7-9-23(10-8-14)19(24)17-12(2)20-13(3)25-17/h4-6,14H,7-10H2,1-3H3,(H,21,22)
• InChIKey: MJUUOFWHNFHDIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-4-methyl-1H-1,3-benzodiazole
• 别名: 2-{1-[(2,4-dimethyl-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1538157
• LogD (pH = 7.4): 2.502128
• Log P: 2.5093517
• 摩尔折射率: 99.1431 cm^3
• 极化性: 38.619892 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.52
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2