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

• ChemBase编号: 709266
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2ncsc2)CCC1
• Canonical SMILES: O=C(c1cscn1)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C17H18N4OS/c1-11-4-2-6-13-15(11)20-16(19-13)12-5-3-7-21(8-12)17(22)14-9-23-10-18-14/h2,4,6,9-10,12H,3,5,7-8H2,1H3,(H,19,20)
• InChIKey: ATMBDDSQCLQIBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[1-(1,3-thiazole-4-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-[1-(1,3-thiazole-4-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• 别名: 4-methyl-2-[1-(1,3-thiazol-4-ylcarbonyl)-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): 2.3225052
• LogD (pH = 7.4): 2.6574295
• Log P: 2.6642354
• 摩尔折射率: 89.8008 cm^3
• 极化性: 35.09882 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: 1.89
• LOG S: -3.19
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2