(3E)-4-phenyl-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]but-3-enoic acid

• ChemBase编号: 765089
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(/C=C/c2ccccc2)C(=O)O)CCC(CC1)OCc1cnccc1
• Canonical SMILES: OC(=O)C(N1CCC(CC1)OCc1cccnc1)/C=C/c1ccccc1
• InChI: InChI=1S/C21H24N2O3/c24-21(25)20(9-8-17-5-2-1-3-6-17)23-13-10-19(11-14-23)26-16-18-7-4-12-22-15-18/h1-9,12,15,19-20H,10-11,13-14,16H2,(H,24,25)/b9-8+
• InChIKey: GLTAMWKATHYAKX-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-4-phenyl-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]but-3-enoic acid
• IUPAC传统名: (3E)-4-phenyl-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]but-3-enoic acid
• 别名: (3E)-4-phenyl-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]but-3-enoic acid

理论计算性质

JChem

• Acid pKa: 1.4447222
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.100521095
• LogD (pH = 7.4): -0.05256913
• Log P: -0.050370503
• 摩尔折射率: 101.6804 cm^3
• 极化性: 39.266685 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.19
• LOG S: -5.26
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7