[4-({1-[(2,6-dimethoxyphenyl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 665376
• 分子式: C21H27NO3
• 平均质量: 341.44398
• 单一同位素质量: 341.19909373
• SMILES: c1(CN2CC(Cc3ccc(cc3)CO)CC2)c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1CCC(C1)Cc1ccc(cc1)CO)OC
• InChI: InChI=1S/C21H27NO3/c1-24-20-4-3-5-21(25-2)19(20)14-22-11-10-18(13-22)12-16-6-8-17(15-23)9-7-16/h3-9,18,23H,10-15H2,1-2H3
• InChIKey: MWVJIZTZNGFEJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({1-[(2,6-dimethoxyphenyl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({1-[(2,6-dimethoxyphenyl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: (4-{[1-(2,6-dimethoxybenzyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11671106
• LogD (pH = 7.4): 1.8041081
• Log P: 3.1810932
• 摩尔折射率: 101.0516 cm^3
• 极化性: 39.18708 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.051079

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.03
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7