2-({4-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol

• ChemBase编号: 410691
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C17H21N3O2S/c21-10-11-23-15-5-3-13(4-6-15)17(22)20-9-1-2-14(12-20)16-18-7-8-19-16/h3-8,14,21H,1-2,9-12H2,(H,18,19)
• InChIKey: XTGSLFHGSNIQCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol
• IUPAC传统名: 2-({4-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}sulfanyl)ethanol
• 别名: 2-[(4-{[3-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}phenyl)thio]ethanol

理论计算性质

JChem

• Acid pKa: 12.867094
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6238529
• LogD (pH = 7.4): 1.337146
• Log P: 1.3798723
• 摩尔折射率: 93.2219 cm^3
• 极化性: 35.398277 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 0.43
• LOG S: -1.98
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5