2-(1H-imidazol-2-yl)-N-[1-(thian-4-yl)piperidin-4-yl]benzamide

• ChemBase编号: 463268
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H26N4OS/c25-20(18-4-2-1-3-17(18)19-21-9-10-22-19)23-15-5-11-24(12-6-15)16-7-13-26-14-8-16/h1-4,9-10,15-16H,5-8,11-14H2,(H,21,22)(H,23,25)
• InChIKey: NMTKROIRDILBBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-2-yl)-N-[1-(thian-4-yl)piperidin-4-yl]benzamide
• IUPAC传统名: 2-(1H-imidazol-2-yl)-N-[1-(thian-4-yl)piperidin-4-yl]benzamide
• 别名: 2-(1H-imidazol-2-yl)-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 12.356103
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.070722
• LogD (pH = 7.4): -0.15811716
• Log P: 1.8333287
• 摩尔折射率: 117.9937 cm^3
• 极化性: 41.793446 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.91
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4