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

• ChemBase编号: 519188
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2sc(nc2)C)CCC1
• Canonical SMILES: Cc1ncc(s1)C(=O)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H20N4OS/c1-11-5-3-7-14-16(11)21-17(20-14)13-6-4-8-22(10-13)18(23)15-9-19-12(2)24-15/h3,5,7,9,13H,4,6,8,10H2,1-2H3,(H,20,21)
• InChIKey: BKTTYWHEGZOFDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1920373
• LogD (pH = 7.4): 2.5270817
• Log P: 2.533889
• 摩尔折射率: 94.3976 cm^3
• 极化性: 36.862946 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: 1.62
• LOG S: -3.07
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2