1-{[methyl(propan-2-yl)carbamoyl]methyl}-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 353168
• 分子式: C15H28N2O3
• 平均质量: 284.39442
• 单一同位素质量: 284.20999277
• SMILES: C1(C(=O)O)(CN(CC(=O)N(C(C)C)C)CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)CC(=O)N(C(C)C)C)C(=O)O
• InChI: InChI=1S/C15H28N2O3/c1-5-7-15(14(19)20)8-6-9-17(11-15)10-13(18)16(4)12(2)3/h12H,5-11H2,1-4H3,(H,19,20)
• InChIKey: BEGZKFPHBCXSNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[methyl(propan-2-yl)carbamoyl]methyl}-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-{[isopropyl(methyl)carbamoyl]methyl}-3-propylpiperidine-3-carboxylic acid
• 别名: 1-{2-[isopropyl(methyl)amino]-2-oxoethyl}-3-propylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.856359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9724658
• LogD (pH = 7.4): -0.97867125
• Log P: -0.9673337
• 摩尔折射率: 78.7866 cm^3
• 极化性: 30.88656 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.15
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6