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

• ChemBase编号: 358242
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4)CCC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H22N4OS/c1-3-14-17(25-12(2)20-14)19(24)23-10-6-7-13(11-23)18-21-15-8-4-5-9-16(15)22-18/h4-5,8-9,13H,3,6-7,10-11H2,1-2H3,(H,21,22)
• InChIKey: NQWMRUDXZSDPRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.727526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6537187
• LogD (pH = 7.4): 2.8491259
• Log P: 2.8523738
• 摩尔折射率: 98.5748 cm^3
• 极化性: 38.69725 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.62
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3