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

• ChemBase编号: 486261
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: C(=O)(N1CCC(CC1)c1ccncc1)c1ccc(SCCO)cc1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C19H22N2O2S/c22-13-14-24-18-3-1-17(2-4-18)19(23)21-11-7-16(8-12-21)15-5-9-20-10-6-15/h1-6,9-10,16,22H,7-8,11-14H2
• InChIKey: GFIXJZXZXIHUIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[4-(pyridin-4-yl)piperidine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol
• IUPAC传统名: 2-({4-[4-(pyridin-4-yl)piperidine-1-carbonyl]phenyl}sulfanyl)ethanol
• 别名: 2-[(4-{[4-(4-pyridinyl)-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): 1.8880432
• LogD (pH = 7.4): 2.0014687
• Log P: 2.0031848
• 摩尔折射率: 98.8129 cm^3
• 极化性: 37.67745 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 1.53
• LOG S: -1.7
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5