1-(cyclohex-3-ene-1-carbonyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 482303
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: C1(C(=O)O)(CCN(C(=O)C2CC=CCC2)CC1)Oc1cnc(cc1)C
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccc(nc1)C)C(=O)O)C1CCC=CC1
• InChI: InChI=1S/C19H24N2O4/c1-14-7-8-16(13-20-14)25-19(18(23)24)9-11-21(12-10-19)17(22)15-5-3-2-4-6-15/h2-3,7-8,13,15H,4-6,9-12H2,1H3,(H,23,24)
• InChIKey: AVCLEHIODRQYHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-ene-1-carbonyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(cyclohex-3-ene-1-carbonyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-(cyclohex-3-en-1-ylcarbonyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5836556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34133834
• LogD (pH = 7.4): -1.7581202
• Log P: 0.01703991
• 摩尔折射率: 93.1213 cm^3
• 极化性: 35.862244 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