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

• ChemBase编号: 565515
• 分子式: C19H21FN2O
• 平均质量: 312.3812432
• 单一同位素质量: 312.16379152
• SMILES: C(=O)(c1cc(C2CNCC2)ccc1)NCc1cc(c(cc1)F)C
• Canonical SMILES: O=C(c1cccc(c1)C1CNCC1)NCc1ccc(c(c1)C)F
• InChI: InChI=1S/C19H21FN2O/c1-13-9-14(5-6-18(13)20)11-22-19(23)16-4-2-3-15(10-16)17-7-8-21-12-17/h2-6,9-10,17,21H,7-8,11-12H2,1H3,(H,22,23)
• InChIKey: OIKQFRCIHMJKOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.996757
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.07217078
• LogD (pH = 7.4): 0.12735587
• Log P: 3.1666086
• 摩尔折射率: 90.6463 cm^3
• 极化性: 34.09088 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