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

• ChemBase编号: 638341
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H24N4OS/c1-3-5-17-21-16(12-26-17)20(25)24-10-8-14(9-11-24)19-22-15-7-4-6-13(2)18(15)23-19/h4,6-7,12,14H,3,5,8-11H2,1-2H3,(H,22,23)
• InChIKey: YLDGKMLKOOOKDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-[1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• 别名: 4-methyl-2-{1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-4-piperidinyl}-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): 3.4210484
• LogD (pH = 7.4): 3.7692742
• Log P: 3.7764971
• 摩尔折射率: 103.6234 cm^3
• 极化性: 40.540863 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: 2.64
• LOG S: -4.14
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4