2-(2,3-dimethoxyphenyl)-5-(pyrrolidin-1-ylmethyl)pyridine

• ChemBase编号: 379672
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(c(c(OC)ccc1)OC)c1ncc(CN2CCCC2)cc1
• Canonical SMILES: COc1c(OC)cccc1c1ccc(cn1)CN1CCCC1
• InChI: InChI=1S/C18H22N2O2/c1-21-17-7-5-6-15(18(17)22-2)16-9-8-14(12-19-16)13-20-10-3-4-11-20/h5-9,12H,3-4,10-11,13H2,1-2H3
• InChIKey: DGWMOGJAHTWEEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxyphenyl)-5-(pyrrolidin-1-ylmethyl)pyridine
• IUPAC传统名: 2-(2,3-dimethoxyphenyl)-5-(pyrrolidin-1-ylmethyl)pyridine
• 别名: 2-(2,3-dimethoxyphenyl)-5-(pyrrolidin-1-ylmethyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.39054808
• LogD (pH = 7.4): 1.1932756
• Log P: 2.8205009
• 摩尔折射率: 87.6754 cm^3
• 极化性: 35.459263 Å^3
• 极化表面积: 34.59 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: 0
• Log P: 1.94
• LOG S: -2.02
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5