(6-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)methanol

• ChemBase编号: 456601
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: C(=O)(N1C(CCc2sccc2)CCCC1)c1nc(CO)ccc1
• Canonical SMILES: OCc1cccc(n1)C(=O)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C18H22N2O2S/c21-13-14-5-3-8-17(19-14)18(22)20-11-2-1-6-15(20)9-10-16-7-4-12-23-16/h3-5,7-8,12,15,21H,1-2,6,9-11,13H2
• InChIKey: GUEYUYMCQQMPJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (6-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)methanol
• IUPAC传统名: (6-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)methanol
• 别名: [6-({2-[2-(2-thienyl)ethyl]-1-piperidinyl}carbonyl)-2-pyridinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.14055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0342498
• LogD (pH = 7.4): 3.0342557
• Log P: 3.0342557
• 摩尔折射率: 91.5193 cm^3
• 极化性: 35.13871 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: 1.56
• LOG S: -2.94
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5