1-[4-(hydroxymethyl)cyclohexanecarbonyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 773479
• 分子式: C17H27NO4
• 平均质量: 309.40058
• 单一同位素质量: 309.19400835
• SMILES: N1(C(=O)C2CCC(CC2)CO)CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)C1CCC(CC1)CO)C(=O)O
• InChI: InChI=1S/C17H27NO4/c1-2-8-17(16(21)22)9-3-10-18(12-17)15(20)14-6-4-13(11-19)5-7-14/h2,13-14,19H,1,3-12H2,(H,21,22)
• InChIKey: JGBPHDGPUDXCJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hydroxymethyl)cyclohexanecarbonyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[4-(hydroxymethyl)cyclohexanecarbonyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-{[4-(hydroxymethyl)cyclohexyl]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.5195785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8066161
• LogD (pH = 7.4): -0.9640565
• Log P: 1.829042
• 摩尔折射率: 83.8368 cm^3
• 极化性: 32.7081 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.81
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 5