1-(cyclopentylcarbamoyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 670140
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)Oc1ccccc1)NC1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1)C(=O)O)NC1CCCC1
• InChI: InChI=1S/C18H24N2O4/c21-16(22)18(24-15-8-2-1-3-9-15)10-12-20(13-11-18)17(23)19-14-6-4-5-7-14/h1-3,8-9,14H,4-7,10-13H2,(H,19,23)(H,21,22)
• InChIKey: CBGOINYIEQXBLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6976566
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21912798
• LogD (pH = 7.4): -1.2861941
• Log P: 2.020238
• 摩尔折射率: 88.3545 cm^3
• 极化性: 34.534866 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: 2.95
• LOG S: -4.14
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4