1-(cyclopentylcarbamoyl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 849530
• 分子式: C18H23FN2O4
• 平均质量: 350.3846232
• 单一同位素质量: 350.16418545
• SMILES: C(=O)(N1CCC(C(=O)O)(Oc2cc(F)ccc2)CC1)NC1CCCC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)C(=O)NC1CCCC1)C(=O)O
• InChI: InChI=1S/C18H23FN2O4/c19-13-4-3-7-15(12-13)25-18(16(22)23)8-10-21(11-9-18)17(24)20-14-5-1-2-6-14/h3-4,7,12,14H,1-2,5-6,8-11H2,(H,20,24)(H,22,23)
• InChIKey: WSWXKJQSUUYKIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopentylcarbamoyl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(cyclopentylcarbamoyl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(cyclopentylamino)carbonyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6252716
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2919202
• LogD (pH = 7.4): -1.1711304
• Log P: 2.1629398
• 摩尔折射率: 88.5709 cm^3
• 极化性: 34.268253 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: 4
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.36
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4