2-[(3-methylpiperidin-1-yl)methyl]-4-(pyridin-3-yl)phenol

• ChemBase编号: 762235
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: c1(cc(ccc1O)c1cnccc1)CN1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)Cc1cc(ccc1O)c1cccnc1
• InChI: InChI=1S/C18H22N2O/c1-14-4-3-9-20(12-14)13-17-10-15(6-7-18(17)21)16-5-2-8-19-11-16/h2,5-8,10-11,14,21H,3-4,9,12-13H2,1H3
• InChIKey: YOHNHXIJRQUGBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methylpiperidin-1-yl)methyl]-4-(pyridin-3-yl)phenol
• IUPAC传统名: 2-[(3-methylpiperidin-1-yl)methyl]-4-(pyridin-3-yl)phenol
• 别名: 2-[(3-methyl-1-piperidinyl)methyl]-4-(3-pyridinyl)phenol

理论计算性质

JChem

• Acid pKa: 7.719166
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.016283467
• LogD (pH = 7.4): 1.4287981
• Log P: 1.8834027
• 摩尔折射率: 86.1745 cm^3
• 极化性: 34.743027 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -3.19
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3