4-[(3-{2-[4-(hydroxymethyl)phenyl]pyridin-4-yl}pyrrolidin-1-yl)methyl]-2-methylphenol

• ChemBase编号: 719186
• 分子式: C24H26N2O2
• 平均质量: 374.47544
• 单一同位素质量: 374.19942808
• SMILES: N1(CC(c2cc(ncc2)c2ccc(cc2)CO)CC1)Cc1cc(c(cc1)O)C
• Canonical SMILES: OCc1ccc(cc1)c1nccc(c1)C1CCN(C1)Cc1ccc(c(c1)C)O
• InChI: InChI=1S/C24H26N2O2/c1-17-12-19(4-7-24(17)28)14-26-11-9-22(15-26)21-8-10-25-23(13-21)20-5-2-18(16-27)3-6-20/h2-8,10,12-13,22,27-28H,9,11,14-16H2,1H3
• InChIKey: CDQKJSUMKFUJMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-{2-[4-(hydroxymethyl)phenyl]pyridin-4-yl}pyrrolidin-1-yl)methyl]-2-methylphenol
• IUPAC传统名: 4-[(3-{2-[4-(hydroxymethyl)phenyl]pyridin-4-yl}pyrrolidin-1-yl)methyl]-2-methylphenol
• 别名: 4-[(3-{2-[4-(hydroxymethyl)phenyl]pyridin-4-yl}pyrrolidin-1-yl)methyl]-2-methylphenol

理论计算性质

JChem

• Acid pKa: 10.007563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6811874
• LogD (pH = 7.4): 2.0538657
• Log P: 3.5919073
• 摩尔折射率: 113.1536 cm^3
• 极化性: 44.784634 Å^3
• 极化表面积: 56.59 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: 2
• Log P: 3.51
• LOG S: -3.34
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5