2-({4-[3-(piperidin-1-ylmethyl)piperidine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol

• ChemBase编号: 747585
• 分子式: C20H30N2O2S
• 平均质量: 362.5294
• 单一同位素质量: 362.20279921
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)CC(CN2CCCCC2)CCC1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1CCCC(C1)CN1CCCCC1
• InChI: InChI=1S/C20H30N2O2S/c23-13-14-25-19-8-6-18(7-9-19)20(24)22-12-4-5-17(16-22)15-21-10-2-1-3-11-21/h6-9,17,23H,1-5,10-16H2
• InChIKey: WWIKYAGMRXDQPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[3-(piperidin-1-ylmethyl)piperidine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol
• IUPAC传统名: 2-({4-[3-(piperidin-1-ylmethyl)piperidine-1-carbonyl]phenyl}sulfanyl)ethanol
• 别名: 2-[(4-{[3-(1-piperidinylmethyl)-1-piperidinyl]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): -1.0754892
• LogD (pH = 7.4): 0.14431742
• Log P: 2.3289976
• 摩尔折射率: 106.4965 cm^3
• 极化性: 40.832066 Å^3
• 极化表面积: 43.78 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: 2.31
• LOG S: -3.82
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6