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

• ChemBase编号: 642410
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: C(=O)(N1CCC(C(c2ncccc2)O)CC1)c1ccc(SCCO)cc1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C20H24N2O3S/c23-13-14-26-17-6-4-16(5-7-17)20(25)22-11-8-15(9-12-22)19(24)18-3-1-2-10-21-18/h1-7,10,15,19,23-24H,8-9,11-14H2
• InChIKey: NJDTXVCEVSRHQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5469475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.479193
• LogD (pH = 7.4): 1.5278963
• Log P: 1.5285572
• 摩尔折射率: 104.4053 cm^3
• 极化性: 40.140236 Å^3
• 极化表面积: 73.66 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: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -1.03
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6