4-methoxy-2-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}phenol

• ChemBase编号: 463684
• 分子式: C19H23NO2
• 平均质量: 297.39142
• 单一同位素质量: 297.17287898
• SMILES: c1(c2ccc(C(N3CCCC3)C)cc2)c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)c1ccc(cc1)C(N1CCCC1)C)O
• InChI: InChI=1S/C19H23NO2/c1-14(20-11-3-4-12-20)15-5-7-16(8-6-15)18-13-17(22-2)9-10-19(18)21/h5-10,13-14,21H,3-4,11-12H2,1-2H3
• InChIKey: HKPZERFYSMKXCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}phenol
• IUPAC传统名: 4-methoxy-2-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}phenol
• 别名: 5-methoxy-4'-(1-pyrrolidin-1-ylethyl)biphenyl-2-ol

理论计算性质

JChem

• Acid pKa: 9.452565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4782907
• LogD (pH = 7.4): 1.4999893
• Log P: 3.2008517
• 摩尔折射率: 90.1408 cm^3
• 极化性: 36.310703 Å^3
• 极化表面积: 32.7 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: 2.94
• LOG S: -2.29
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4