(2-{4-[1-(dimethylamino)ethyl]phenyl}pyridin-4-yl)methanol

• ChemBase编号: 710975
• 分子式: C16H20N2O
• 平均质量: 256.3428
• 单一同位素质量: 256.15756327
• SMILES: c1(nccc(c1)CO)c1ccc(C(N(C)C)C)cc1
• Canonical SMILES: OCc1ccnc(c1)c1ccc(cc1)C(N(C)C)C
• InChI: InChI=1S/C16H20N2O/c1-12(18(2)3)14-4-6-15(7-5-14)16-10-13(11-19)8-9-17-16/h4-10,12,19H,11H2,1-3H3
• InChIKey: PDFVFQSBAFQIOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{4-[1-(dimethylamino)ethyl]phenyl}pyridin-4-yl)methanol
• IUPAC传统名: (2-{4-[1-(dimethylamino)ethyl]phenyl}pyridin-4-yl)methanol
• 别名: (2-{4-[1-(dimethylamino)ethyl]phenyl}pyridin-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.785203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8630874
• LogD (pH = 7.4): 0.7267479
• Log P: 2.379271
• 摩尔折射率: 78.4427 cm^3
• 极化性: 31.80657 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -1.39
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4