N-[(4-fluoro-3-methylphenyl)methyl]-2-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 351361
• 分子式: C19H21FN2O
• 平均质量: 312.3812432
• 单一同位素质量: 312.16379152
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)NCc1cc(c(cc1)F)C
• Canonical SMILES: O=C(c1ccccc1C1CCNC1)NCc1ccc(c(c1)C)F
• InChI: InChI=1S/C19H21FN2O/c1-13-10-14(6-7-18(13)20)11-22-19(23)17-5-3-2-4-16(17)15-8-9-21-12-15/h2-7,10,15,21H,8-9,11-12H2,1H3,(H,22,23)
• InChIKey: HVERADVTMMYYBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluoro-3-methylphenyl)methyl]-2-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-[(4-fluoro-3-methylphenyl)methyl]-2-(pyrrolidin-3-yl)benzamide
• 别名: N-(4-fluoro-3-methylbenzyl)-2-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.165256
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.06808218
• LogD (pH = 7.4): 0.29587194
• Log P: 3.1666086
• 摩尔折射率: 90.6463 cm^3
• 极化性: 34.09191 Å^3
• 极化表面积: 41.13 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: 2
• 质子供体: 2
• Log P: 2.91
• LOG S: -3.96
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 4