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

• ChemBase编号: 486269
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: N1(Cc2cc(c3ncccc3)ccc2O)C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1Cc1cc(ccc1O)c1ccccn1
• InChI: InChI=1S/C19H24N2O/c1-2-17-7-4-6-12-21(17)14-16-13-15(9-10-19(16)22)18-8-3-5-11-20-18/h3,5,8-11,13,17,22H,2,4,6-7,12,14H2,1H3
• InChIKey: FSYKIRIYZLTRTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5477605
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0323846
• LogD (pH = 7.4): 2.4769154
• Log P: 2.8341532
• 摩尔折射率: 90.2737 cm^3
• 极化性: 36.591805 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: 4.34
• LOG S: -3.35
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3