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

• ChemBase编号: 329819
• 分子式: C17H20ClN3OS
• 平均质量: 349.8782
• 单一同位素质量: 349.10156096
• SMILES: N1(C(=O)CSCc2c(Cl)cccc2)CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)CSCc1ccccc1Cl
• InChI: InChI=1S/C17H20ClN3OS/c18-15-4-2-1-3-14(15)11-23-12-16(22)21-9-5-13(6-10-21)17-19-7-8-20-17/h1-4,7-8,13H,5-6,9-12H2,(H,19,20)
• InChIKey: QTTVJKXJAVTOEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.896139
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7614194
• LogD (pH = 7.4): 2.4844282
• Log P: 2.5296752
• 摩尔折射率: 95.3978 cm^3
• 极化性: 36.883945 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.07
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5