1-[2-(cyclopropylcarbamoyl)ethyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 668302
• 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)NC2CC2)CCC1)CC=C(C)C
• Canonical SMILES: O=C(NC1CC1)CCN1CCCC(C1)(CC=C(C)C)C(=O)O
• InChI: InChI=1S/C17H28N2O3/c1-13(2)6-9-17(16(21)22)8-3-10-19(12-17)11-7-15(20)18-14-4-5-14/h6,14H,3-5,7-12H2,1-2H3,(H,18,20)(H,21,22)
• InChIKey: QMOBTICDHQPORM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclopropylcarbamoyl)ethyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(cyclopropylcarbamoyl)ethyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 1-[3-(cyclopropylamino)-3-oxopropyl]-3-(3-methyl-2-buten-1-yl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5708232
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9470852
• LogD (pH = 7.4): -0.943888
• Log P: -0.94338024
• 摩尔折射率: 86.6327 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: 2.11
• LOG S: -3.25
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7