2-({4-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol

• ChemBase编号: 557954
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)c2ccc(SCCO)cc2)CC1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1CCC(CC1)c1nccn1CC
• InChI: InChI=1S/C19H25N3O2S/c1-2-21-12-9-20-18(21)15-7-10-22(11-8-15)19(24)16-3-5-17(6-4-16)25-14-13-23/h3-6,9,12,15,23H,2,7-8,10-11,13-14H2,1H3
• InChIKey: SFZPPWYPZCWSQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol
• IUPAC传统名: 2-({4-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]phenyl}sulfanyl)ethanol
• 别名: 2-[(4-{[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}phenyl)thio]ethanol

理论计算性质

JChem

• Acid pKa: 15.482794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1219424
• LogD (pH = 7.4): 1.7736479
• Log P: 1.8044488
• 摩尔折射率: 103.0212 cm^3
• 极化性: 38.996716 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.16
• LOG S: -2.81
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6