2-({[4-methoxy-3-(methoxymethyl)phenyl]methyl}(pyridin-2-ylmethyl)amino)butan-1-ol

• ChemBase编号: 449748
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N(Cc1cc(c(cc1)OC)COC)(Cc1ncccc1)C(CO)CC
• Canonical SMILES: COCc1cc(ccc1OC)CN(C(CO)CC)Cc1ccccn1
• InChI: InChI=1S/C20H28N2O3/c1-4-19(14-23)22(13-18-7-5-6-10-21-18)12-16-8-9-20(25-3)17(11-16)15-24-2/h5-11,19,23H,4,12-15H2,1-3H3
• InChIKey: UCWHAICWHNKOAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[4-methoxy-3-(methoxymethyl)phenyl]methyl}(pyridin-2-ylmethyl)amino)butan-1-ol
• IUPAC传统名: 2-({[4-methoxy-3-(methoxymethyl)phenyl]methyl}(pyridin-2-ylmethyl)amino)butan-1-ol
• 别名: 2-[[4-methoxy-3-(methoxymethyl)benzyl](pyridin-2-ylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.50373375
• LogD (pH = 7.4): 2.1300395
• Log P: 2.470016
• 摩尔折射率: 99.7996 cm^3
• 极化性: 39.101357 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -1.29
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 10