1-(cyclohex-3-ene-1-carbonyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 523128
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: C1(C(=O)O)(CCN(C(=O)C2CC=CCC2)CC1)Oc1ccccc1
• Canonical SMILES: O=C(C1CCC=CC1)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H23NO4/c21-17(15-7-3-1-4-8-15)20-13-11-19(12-14-20,18(22)23)24-16-9-5-2-6-10-16/h1-3,5-6,9-10,15H,4,7-8,11-14H2,(H,22,23)
• InChIKey: VVWOIUNEFNETIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-ene-1-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(cyclohex-3-ene-1-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-(cyclohex-3-en-1-ylcarbonyl)-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.850017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.873033
• LogD (pH = 7.4): -0.7117346
• Log P: 2.5269861
• 摩尔折射率: 90.6867 cm^3
• 极化性: 34.97722 Å^3
• 极化表面积: 66.84 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: 1
• Log P: 3.13
• LOG S: -4.28
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4