2-({3-[2-(3-hydroxyphenyl)pyridin-4-yl]pyrrolidin-1-yl}methyl)-6-methoxyphenol

• ChemBase编号: 860095
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: N1(Cc2c(c(OC)ccc2)O)CC(c2cc(c3cc(O)ccc3)ncc2)CC1
• Canonical SMILES: COc1cccc(c1O)CN1CCC(C1)c1ccnc(c1)c1cccc(c1)O
• InChI: InChI=1S/C23H24N2O3/c1-28-22-7-3-5-19(23(22)27)15-25-11-9-18(14-25)16-8-10-24-21(13-16)17-4-2-6-20(26)12-17/h2-8,10,12-13,18,26-27H,9,11,14-15H2,1H3
• InChIKey: FDAFHBXPNXXSBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[2-(3-hydroxyphenyl)pyridin-4-yl]pyrrolidin-1-yl}methyl)-6-methoxyphenol
• IUPAC传统名: 2-({3-[2-(3-hydroxyphenyl)pyridin-4-yl]pyrrolidin-1-yl}methyl)-6-methoxyphenol
• 别名: 2-({3-[2-(3-hydroxyphenyl)pyridin-4-yl]pyrrolidin-1-yl}methyl)-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.713296
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.43412194
• LogD (pH = 7.4): 1.6490161
• Log P: 2.7102785
• 摩尔折射率: 109.7406 cm^3
• 极化性: 43.65104 Å^3
• 极化表面积: 65.82 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: 5
• 质子供体: 2
• Log P: 3.42
• LOG S: -3.28
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 5