4-(4-fluorophenoxy)-1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid

• ChemBase编号: 561347
• 分子式: C17H21FN2O4
• 平均质量: 336.3580432
• 单一同位素质量: 336.14853538
• SMILES: C1(C(=O)O)(CCN(C(=O)[C@H]2NCCC2)CC1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1(CCN(CC1)C(=O)[C@@H]1CCCN1)C(=O)O
• InChI: InChI=1S/C17H21FN2O4/c18-12-3-5-13(6-4-12)24-17(16(22)23)7-10-20(11-8-17)15(21)14-2-1-9-19-14/h3-6,14,19H,1-2,7-11H2,(H,22,23)/t14-/m0/s1
• InChIKey: RPEDXKHYPQBCAZ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenoxy)-1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-fluorophenoxy)-1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid
• 别名: 4-(4-fluorophenoxy)-1-L-prolylpiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4326751
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4302166
• LogD (pH = 7.4): -1.4286765
• Log P: -1.4278252
• 摩尔折射率: 84.0049 cm^3
• 极化性: 32.811207 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.7
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4