3-fluoro-4-methoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide

• ChemBase编号: 822056
• 分子式: C14H19FN2O2
• 平均质量: 266.3112632
• 单一同位素质量: 266.14305608
• SMILES: C(=O)(c1cc(c(cc1)OC)F)NCC1CN(CC1)C
• Canonical SMILES: COc1ccc(cc1F)C(=O)NCC1CCN(C1)C
• InChI: InChI=1S/C14H19FN2O2/c1-17-6-5-10(9-17)8-16-14(18)11-3-4-13(19-2)12(15)7-11/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,16,18)
• InChIKey: WYDNCFWFTOPPFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-methoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
• IUPAC传统名: 3-fluoro-4-methoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
• 别名: 3-fluoro-4-methoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.45902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0984201
• LogD (pH = 7.4): -0.5189685
• Log P: 1.1169878
• 摩尔折射率: 72.282 cm^3
• 极化性: 27.211962 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.6
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4