2-(1H-imidazol-1-yl)-1-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 577655
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: N1(C(=O)Cn2cncc2)CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)Cn1cncc1
• InChI: InChI=1S/C17H21N3OS/c1-14-3-2-4-16(11-14)22-15-5-8-20(9-6-15)17(21)12-19-10-7-18-13-19/h2-4,7,10-11,13,15H,5-6,8-9,12H2,1H3
• InChIKey: IHGBMXPOBHPYIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-1-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(imidazol-1-yl)-1-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}ethanone
• 别名: 1-(1H-imidazol-1-ylacetyl)-4-[(3-methylphenyl)thio]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4169995
• LogD (pH = 7.4): 1.881433
• Log P: 1.9408097
• 摩尔折射率: 91.0292 cm^3
• 极化性: 34.914047 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.77
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4