[(1,3-dimethylpyrrolidin-3-yl)methyl][(2-fluoro-4-methoxyphenyl)methyl]methylamine

• ChemBase编号: 475796
• 分子式: C16H25FN2O
• 平均质量: 280.3809032
• 单一同位素质量: 280.19509165
• SMILES: c1(c(cc(cc1)OC)F)CN(CC1(CN(CC1)C)C)C
• Canonical SMILES: COc1ccc(c(c1)F)CN(CC1(C)CCN(C1)C)C
• InChI: InChI=1S/C16H25FN2O/c1-16(7-8-18(2)11-16)12-19(3)10-13-5-6-14(20-4)9-15(13)17/h5-6,9H,7-8,10-12H2,1-4H3
• InChIKey: JAOVIJNMVOXDBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethylpyrrolidin-3-yl)methyl][(2-fluoro-4-methoxyphenyl)methyl]methylamine
• IUPAC传统名: [(1,3-dimethylpyrrolidin-3-yl)methyl][(2-fluoro-4-methoxyphenyl)methyl]methylamine
• 别名: 1-(1,3-dimethylpyrrolidin-3-yl)-N-(2-fluoro-4-methoxybenzyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0728412
• LogD (pH = 7.4): 0.28988934
• Log P: 2.4764197
• 摩尔折射率: 81.1925 cm^3
• 极化性: 31.387981 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -2.63
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5