1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one

• ChemBase编号: 725830
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(CC(=O)N2CC(Cc3nc4c([nH]3)cccc4)CCC2)sc(nc1C)C
• Canonical SMILES: Cc1nc(c(s1)CC(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H24N4OS/c1-13-18(26-14(2)21-13)11-20(25)24-9-5-6-15(12-24)10-19-22-16-7-3-4-8-17(16)23-19/h3-4,7-8,15H,5-6,9-12H2,1-2H3,(H,22,23)
• InChIKey: MXEIPMLGFFJKKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethanone
• 别名: 2-({1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-3-piperidinyl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.827973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0056562
• LogD (pH = 7.4): 2.2385938
• Log P: 2.242651
• 摩尔折射率: 102.6514 cm^3
• 极化性: 40.73727 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.31
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4