4-hydroxy-1-(5-phenylpentanoyl)piperidine-4-carboxylic acid

• ChemBase编号: 608722
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: N1(C(=O)CCCCc2ccccc2)CCC(C(=O)O)(CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)C(=O)O)CCCCc1ccccc1
• InChI: InChI=1S/C17H23NO4/c19-15(9-5-4-8-14-6-2-1-3-7-14)18-12-10-17(22,11-13-18)16(20)21/h1-3,6-7,22H,4-5,8-13H2,(H,20,21)
• InChIKey: ALHKVVKCSCALRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-(5-phenylpentanoyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-(5-phenylpentanoyl)piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-(5-phenylpentanoyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.805183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.087901495
• LogD (pH = 7.4): -1.6507006
• Log P: 1.6092997
• 摩尔折射率: 82.6329 cm^3
• 极化性: 32.140297 Å^3
• 极化表面积: 77.84 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.73
• 极化表面积: 77.84 Å^2