2-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-3,4-dimethoxypyridine

• ChemBase编号: 700982
• 分子式: C18H21FN2O2
• 平均质量: 316.3699432
• 单一同位素质量: 316.15870614
• SMILES: N1(Cc2c(c(ccn2)OC)OC)C(c2ccc(cc2)F)CCC1
• Canonical SMILES: COc1c(nccc1OC)CN1CCCC1c1ccc(cc1)F
• InChI: InChI=1S/C18H21FN2O2/c1-22-17-9-10-20-15(18(17)23-2)12-21-11-3-4-16(21)13-5-7-14(19)8-6-13/h5-10,16H,3-4,11-12H2,1-2H3
• InChIKey: ATXRXVPCYXASOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7766417
• LogD (pH = 7.4): 2.7459636
• Log P: 2.795839
• 摩尔折射率: 86.8882 cm^3
• 极化性: 33.714794 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: 2.71
• LOG S: -2.81
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5