3,4-difluoro-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide

• ChemBase编号: 708298
• 分子式: C19H20F2N2O
• 平均质量: 330.3717064
• 单一同位素质量: 330.15436971
• SMILES: C(=O)(N(CC1CN(c2ccccc2)CC1)C)c1cc(c(cc1)F)F
• Canonical SMILES: CN(C(=O)c1ccc(c(c1)F)F)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C19H20F2N2O/c1-22(19(24)15-7-8-17(20)18(21)11-15)12-14-9-10-23(13-14)16-5-3-2-4-6-16/h2-8,11,14H,9-10,12-13H2,1H3
• InChIKey: XKSIMODTFGRYRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-difluoro-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
• IUPAC传统名: 3,4-difluoro-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
• 别名: 3,4-difluoro-N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3806436
• LogD (pH = 7.4): 3.52988
• Log P: 3.5321572
• 摩尔折射率: 91.4304 cm^3
• 极化性: 33.55108 Å^3
• 极化表面积: 23.55 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: 1
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.85
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4