1-[(cyclopropylcarbamoyl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase编号: 319750
• 分子式: C15H26N2O4
• 平均质量: 298.37794
• 单一同位素质量: 298.18925732
• SMILES: C1(C(=O)O)(CN(CC(=O)NC2CC2)CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)CC(=O)NC1CC1)C(=O)O
• InChI: InChI=1S/C15H26N2O4/c1-21-9-3-7-15(14(19)20)6-2-8-17(11-15)10-13(18)16-12-4-5-12/h12H,2-11H2,1H3,(H,16,18)(H,19,20)
• InChIKey: HGTNSSQDNFOXJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(cyclopropylcarbamoyl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(cyclopropylcarbamoyl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• 别名: 1-[2-(cyclopropylamino)-2-oxoethyl]-3-(3-methoxypropyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6070447
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2897205
• LogD (pH = 7.4): -2.3206038
• Log P: -2.2876062
• 摩尔折射率: 78.6136 cm^3
• 极化性: 30.888054 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: -1.96
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8