2-(2,4-dimethoxyphenyl)-5-(pyrrolidin-1-ylmethyl)pyridine

• ChemBase编号: 714286
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(c(cc(cc1)OC)OC)c1ncc(CN2CCCC2)cc1
• Canonical SMILES: COc1cc(OC)ccc1c1ccc(cn1)CN1CCCC1
• InChI: InChI=1S/C18H22N2O2/c1-21-15-6-7-16(18(11-15)22-2)17-8-5-14(12-19-17)13-20-9-3-4-10-20/h5-8,11-12H,3-4,9-10,13H2,1-2H3
• InChIKey: FMUBICFFWWDNHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxyphenyl)-5-(pyrrolidin-1-ylmethyl)pyridine
• IUPAC传统名: 2-(2,4-dimethoxyphenyl)-5-(pyrrolidin-1-ylmethyl)pyridine
• 别名: 2-(2,4-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): -0.396249
• LogD (pH = 7.4): 1.1819639
• Log P: 2.8205009
• 摩尔折射率: 87.6754 cm^3
• 极化性: 35.454746 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: 1.96
• LOG S: -2.04
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5