(3E)-2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]hept-3-enoic acid

• ChemBase编号: 792666
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(C(=O)O)/C=C/CCC)CCC(CC1)(c1cnccc1)O
• Canonical SMILES: CCC/C=C/C(N1CCC(CC1)(O)c1cccnc1)C(=O)O
• InChI: InChI=1S/C17H24N2O3/c1-2-3-4-7-15(16(20)21)19-11-8-17(22,9-12-19)14-6-5-10-18-13-14/h4-7,10,13,15,22H,2-3,8-9,11-12H2,1H3,(H,20,21)/b7-4+
• InChIKey: UNWGUJXBVNGKDO-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]hept-3-enoic acid
• IUPAC传统名: (3E)-2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]hept-3-enoic acid
• 别名: (3E)-2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)hept-3-enoic acid

理论计算性质

JChem

• Acid pKa: 1.4212973
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1156667
• LogD (pH = 7.4): -1.1048453
• Log P: -1.0968015
• 摩尔折射率: 85.9258 cm^3
• 极化性: 33.21045 Å^3
• 极化表面积: 73.66 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: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: -4.63
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6