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

• ChemBase编号: 390899
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)C(CCc2ncccc2)CCCC1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C21H26N2O2S/c24-15-16-26-20-11-7-17(8-12-20)21(25)23-14-4-2-6-19(23)10-9-18-5-1-3-13-22-18/h1,3,5,7-8,11-13,19,24H,2,4,6,9-10,14-16H2
• InChIKey: IFQHJHYRIKXVTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.482785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9263983
• LogD (pH = 7.4): 2.9731157
• Log P: 2.9737477
• 摩尔折射率: 107.3843 cm^3
• 极化性: 41.363037 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.74
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7