1-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 833991
• 分子式: C17H21FN2O3
• 平均质量: 320.3586432
• 单一同位素质量: 320.15362076
• SMILES: N1(C(=O)CC(C1)C(=O)O)C1CCN(CC1)Cc1ccc(F)cc1
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)C1CCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H21FN2O3/c18-14-3-1-12(2-4-14)10-19-7-5-15(6-8-19)20-11-13(17(22)23)9-16(20)21/h1-4,13,15H,5-11H2,(H,22,23)
• InChIKey: YHFWAXIRNLTUKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[1-(4-fluorobenzyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0574384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7938907
• LogD (pH = 7.4): -1.8858149
• Log P: -1.7884986
• 摩尔折射率: 83.5206 cm^3
• 极化性: 32.087345 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.29
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4