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

• ChemBase编号: 819039
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: N1(C(=O)CSc2cc(OC)ccc2)CCC(c2ncc[nH]2)CC1
• Canonical SMILES: COc1cccc(c1)SCC(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C17H21N3O2S/c1-22-14-3-2-4-15(11-14)23-12-16(21)20-9-5-13(6-10-20)17-18-7-8-19-17/h2-4,7-8,11,13H,5-6,9-10,12H2,1H3,(H,18,19)
• InChIKey: JCOQKXCNFWZSGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7568917
• LogD (pH = 7.4): 1.4799006
• Log P: 1.5251476
• 摩尔折射率: 92.3196 cm^3
• 极化性: 35.67225 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 1.81
• LOG S: -3.16
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5