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

• ChemBase编号: 575505
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(CC(=O)N2CC(c3n(ccn3)C)CCC2)sc(nc1C)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)Cc1sc(nc1C)C
• InChI: InChI=1S/C16H22N4OS/c1-11-14(22-12(2)18-11)9-15(21)20-7-4-5-13(10-20)16-17-6-8-19(16)3/h6,8,13H,4-5,7,9-10H2,1-3H3
• InChIKey: HQVBTZQVSAEFEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.266687
• LogD (pH = 7.4): 0.92014265
• Log P: 0.95095116
• 摩尔折射率: 86.9403 cm^3
• 极化性: 33.183 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 0.97
• LOG S: -2.35
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3