1-(cyclohex-3-ene-1-carbonyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 441474
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: C1(C(=O)O)(Oc2c(nccc2)C)CCN(C(=O)C2CC=CCC2)CC1
• Canonical SMILES: O=C(C1CCC=CC1)N1CCC(CC1)(Oc1cccnc1C)C(=O)O
• InChI: InChI=1S/C19H24N2O4/c1-14-16(8-5-11-20-14)25-19(18(23)24)9-12-21(13-10-19)17(22)15-6-3-2-4-7-15/h2-3,5,8,11,15H,4,6-7,9-10,12-13H2,1H3,(H,23,24)
• InChIKey: NCRDMMQPBZBENT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-ene-1-carbonyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(cyclohex-3-ene-1-carbonyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-(cyclohex-3-en-1-ylcarbonyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5989444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30274945
• LogD (pH = 7.4): -1.6415981
• Log P: -0.15921395
• 摩尔折射率: 93.1213 cm^3
• 极化性: 35.863373 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.87
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4