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

• ChemBase编号: 693983
• 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)C1CN(Cc2ccncc2)CC1
• Canonical SMILES: COc1c(OC)cccc1C1CCN(C1)Cc1ccncc1
• InChI: InChI=1S/C18H22N2O2/c1-21-17-5-3-4-16(18(17)22-2)15-8-11-20(13-15)12-14-6-9-19-10-7-14/h3-7,9-10,15H,8,11-13H2,1-2H3
• InChIKey: VDXSSQKZBZVWCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.71871096
• LogD (pH = 7.4): 0.99875224
• Log P: 2.286202
• 摩尔折射率: 87.4778 cm^3
• 极化性: 33.98933 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: 1.8
• LOG S: -0.6
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5