3-ethyl-1-[4-(hydroxymethyl)cyclohexanecarbonyl]piperidine-3-carboxylic acid

• ChemBase编号: 469860
• 分子式: C16H27NO4
• 平均质量: 297.38988
• 单一同位素质量: 297.19400835
• SMILES: N1(C(=O)C2CCC(CC2)CO)CC(C(=O)O)(CCC1)CC
• Canonical SMILES: OCC1CCC(CC1)C(=O)N1CCCC(C1)(CC)C(=O)O
• InChI: InChI=1S/C16H27NO4/c1-2-16(15(20)21)8-3-9-17(11-16)14(19)13-6-4-12(10-18)5-7-13/h12-13,18H,2-11H2,1H3,(H,20,21)
• InChIKey: WRPXTPNMEOKAQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[4-(hydroxymethyl)cyclohexanecarbonyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-[4-(hydroxymethyl)cyclohexanecarbonyl]piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-{[4-(hydroxymethyl)cyclohexyl]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.5153356
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6622042
• LogD (pH = 7.4): -1.1080942
• Log P: 1.6884613
• 摩尔折射率: 79.1917 cm^3
• 极化性: 31.12079 Å^3
• 极化表面积: 77.84 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: 1.38
• LOG S: -2.55
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4