1-{2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 442335
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: C(=O)(N1C(CCn2cncc2)CCCC1)Cc1nc(sc1)C
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)Cc1csc(n1)C
• InChI: InChI=1S/C16H22N4OS/c1-13-18-14(11-22-13)10-16(21)20-7-3-2-4-15(20)5-8-19-9-6-17-12-19/h6,9,11-12,15H,2-5,7-8,10H2,1H3
• InChIKey: JMPXWGPCHGNFHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7619468
• LogD (pH = 7.4): 1.2274593
• Log P: 1.2961314
• 摩尔折射率: 86.8764 cm^3
• 极化性: 33.34287 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.5
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5