4-[(2,6-dimethylpyridin-3-yl)oxy]-1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidine-4-carboxylic acid

• ChemBase编号: 707406
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C1(Oc2c(nc(cc2)C)C)(C(=O)O)CCN(CC1)C/C=C/c1occc1
• Canonical SMILES: Cc1ccc(c(n1)C)OC1(CCN(CC1)C/C=C/c1ccco1)C(=O)O
• InChI: InChI=1S/C20H24N2O4/c1-15-7-8-18(16(2)21-15)26-20(19(23)24)9-12-22(13-10-20)11-3-5-17-6-4-14-25-17/h3-8,14H,9-13H2,1-2H3,(H,23,24)/b5-3+
• InChIKey: CAVDWWBFNKAONO-HWKANZROSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,6-dimethylpyridin-3-yl)oxy]-1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(2,6-dimethylpyridin-3-yl)oxy]-1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidine-4-carboxylic acid
• 别名: 4-[(2,6-dimethylpyridin-3-yl)oxy]-1-[(2E)-3-(2-furyl)prop-2-en-1-yl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.560492
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2809358
• LogD (pH = 7.4): -0.84051734
• Log P: -0.7813361
• 摩尔折射率: 98.4449 cm^3
• 极化性: 37.82534 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.61
• LOG S: -6.95
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6