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

• ChemBase编号: 784511
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4C)CCC2)c(ncs1)C
• Canonical SMILES: Cc1ncsc1C(=O)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H20N4OS/c1-11-5-3-7-14-15(11)21-17(20-14)13-6-4-8-22(9-13)18(23)16-12(2)19-10-24-16/h3,5,7,10,13H,4,6,8-9H2,1-2H3,(H,20,21)
• InChIKey: HRJHKCVJCFIUSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• 别名: 4-methyl-2-{1-[(4-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): 2.200451
• LogD (pH = 7.4): 2.5353887
• Log P: 2.5421946
• 摩尔折射率: 94.5484 cm^3
• 极化性: 36.86039 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: 1.41
• LOG S: -2.89
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2