methyl 4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]benzoate

• ChemBase编号: 621534
• 分子式: C19H18FNO3
• 平均质量: 327.3495232
• 单一同位素质量: 327.12707166
• SMILES: N1(C(=O)c2ccc(C(=O)OC)cc2)C(c2ccc(cc2)F)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)N1CCCC1c1ccc(cc1)F
• InChI: InChI=1S/C19H18FNO3/c1-24-19(23)15-6-4-14(5-7-15)18(22)21-12-2-3-17(21)13-8-10-16(20)11-9-13/h4-11,17H,2-3,12H2,1H3
• InChIKey: LGLGCIXKNFHFJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]benzoate
• IUPAC传统名: methyl 4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]benzoate
• 别名: methyl 4-{[2-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}benzoate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6074548
• LogD (pH = 7.4): 3.6074548
• Log P: 3.6074548
• 摩尔折射率: 88.9953 cm^3
• 极化性: 33.485104 Å^3
• 极化表面积: 46.61 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: 0
• Log P: 2.9
• LOG S: -4.06
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4