(3E)-2-(4-hydroxy-4-phenylpiperidin-1-yl)hept-3-enoic acid

• ChemBase编号: 775799
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: N1(C(C(=O)O)/C=C/CCC)CCC(CC1)(c1ccccc1)O
• Canonical SMILES: CCC/C=C/C(N1CCC(CC1)(O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C18H25NO3/c1-2-3-5-10-16(17(20)21)19-13-11-18(22,12-14-19)15-8-6-4-7-9-15/h4-10,16,22H,2-3,11-14H2,1H3,(H,20,21)/b10-5+
• InChIKey: NIRGZCUIHKAVDQ-BJMVGYQFSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-2-(4-hydroxy-4-phenylpiperidin-1-yl)hept-3-enoic acid
• IUPAC传统名: (3E)-2-(4-hydroxy-4-phenylpiperidin-1-yl)hept-3-enoic acid
• 别名: (3E)-2-(4-hydroxy-4-phenylpiperidin-1-yl)hept-3-enoic acid

理论计算性质

JChem

• Acid pKa: 1.7677929
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1269363
• LogD (pH = 7.4): 0.11960465
• Log P: 0.12685686
• 摩尔折射率: 88.0827 cm^3
• 极化性: 34.10663 Å^3
• 极化表面积: 60.77 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: 4
• 质子供体: 2
• Log P: 2.83
• LOG S: -5.9
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6