3-(1H-imidazol-2-yl)-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}benzamide

• ChemBase编号: 454644
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(ncc[nH]1)c1cc(C(=O)NC2CCN(CC2)CCSC)ccc1
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C18H24N4OS/c1-24-12-11-22-9-5-16(6-10-22)21-18(23)15-4-2-3-14(13-15)17-19-7-8-20-17/h2-4,7-8,13,16H,5-6,9-12H2,1H3,(H,19,20)(H,21,23)
• InChIKey: CMZOSDSWWIGBTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-2-yl)-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}benzamide
• IUPAC传统名: 3-(1H-imidazol-2-yl)-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}benzamide
• 别名: 3-(1H-imidazol-2-yl)-N-{1-[2-(methylthio)ethyl]piperidin-4-yl}benzamide

理论计算性质

JChem

• Acid pKa: 12.622468
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9042605
• LogD (pH = 7.4): 0.437663
• Log P: 1.7730377
• 摩尔折射率: 110.6665 cm^3
• 极化性: 38.832653 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.23
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6