3-(2-methylpyridin-4-yl)-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 615354
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: c1(c2cc(ncc2)C)cc(cc(c1)CCC1NCCCC1)O
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ccnc(c1)C
• InChI: InChI=1S/C19H24N2O/c1-14-10-16(7-9-20-14)17-11-15(12-19(22)13-17)5-6-18-4-2-3-8-21-18/h7,9-13,18,21-22H,2-6,8H2,1H3
• InChIKey: RGFZPNJHOIQTKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpyridin-4-yl)-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-(2-methylpyridin-4-yl)-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3-(2-methylpyridin-4-yl)-5-(2-piperidin-2-ylethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.733553
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.18250182
• LogD (pH = 7.4): 0.7430098
• Log P: 2.6748362
• 摩尔折射率: 90.0259 cm^3
• 极化性: 36.43207 Å^3
• 极化表面积: 45.15 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: 2
• Log P: 3.53
• LOG S: -2.79
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4