1-[2-(cyclopentylcarbamoyl)ethyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 845179
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: C1(C(=O)O)(CN(CCC(=O)NC2CCCC2)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)CCC(=O)NC1CCCC1)C(=O)O
• InChI: InChI=1S/C17H28N2O3/c1-2-9-17(16(21)22)10-5-11-19(13-17)12-8-15(20)18-14-6-3-4-7-14/h2,14H,1,3-13H2,(H,18,20)(H,21,22)
• InChIKey: SHFMVACOJOPHAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclopentylcarbamoyl)ethyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(cyclopentylcarbamoyl)ethyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[3-(cyclopentylamino)-3-oxopropyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4607759
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6871533
• LogD (pH = 7.4): -0.68462765
• Log P: -0.6842574
• 摩尔折射率: 85.8792 cm^3
• 极化性: 33.594738 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.29
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7