4-[(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)methyl]benzene-1,2-diol

• ChemBase编号: 414405
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(C(c2ccc(CN(C)C)cc2)CCC1)Cc1cc(c(cc1)O)O
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCN1Cc1ccc(c(c1)O)O)C
• InChI: InChI=1S/C20H26N2O2/c1-21(2)13-15-5-8-17(9-6-15)18-4-3-11-22(18)14-16-7-10-19(23)20(24)12-16/h5-10,12,18,23-24H,3-4,11,13-14H2,1-2H3
• InChIKey: LDNSJWVEAPNWJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)methyl]benzene-1,2-diol
• IUPAC传统名: 4-[(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)methyl]benzene-1,2-diol
• 别名: 4-[(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)methyl]benzene-1,2-diol

理论计算性质

JChem

• Acid pKa: 9.460034
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3594728
• LogD (pH = 7.4): 1.0326768
• Log P: 2.915012
• 摩尔折射率: 98.929 cm^3
• 极化性: 38.19871 Å^3
• 极化表面积: 46.94 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: 2.05
• LOG S: -1.74
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5