3-[3-(hydroxymethyl)quinolin-2-yl]-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 346920
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: n1c(c2cc(cc(c2)CCC2NCCCC2)O)c(cc2c1cccc2)CO
• Canonical SMILES: OCc1cc2ccccc2nc1c1cc(CCC2CCCCN2)cc(c1)O
• InChI: InChI=1S/C23H26N2O2/c26-15-19-13-17-5-1-2-7-22(17)25-23(19)18-11-16(12-21(27)14-18)8-9-20-6-3-4-10-24-20/h1-2,5,7,11-14,20,24,26-27H,3-4,6,8-10,15H2
• InChIKey: LDNWUTAIXDDWOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.575198
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0651405
• LogD (pH = 7.4): 1.646137
• Log P: 3.454123
• 摩尔折射率: 107.9565 cm^3
• 极化性: 44.680103 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 3
• Log P: 3.19
• LOG S: -2.98
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5