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

• ChemBase编号: 314601
• 分子式: C14H19FN2O
• 平均质量: 250.3118632
• 单一同位素质量: 250.14814146
• SMILES: C(=O)(c1cc(c(cc1)C)F)NCC1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C14H19FN2O/c1-10-3-4-12(7-13(10)15)14(18)16-8-11-5-6-17(2)9-11/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,16,18)
• InChIKey: YJGPAOJJJQRNNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.629033
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4267533
• LogD (pH = 7.4): 0.15327081
• Log P: 1.7880805
• 摩尔折射率: 70.86 cm^3
• 极化性: 26.434881 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.79
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3