(2R,4S)-4-hydroxy-1-[4-(1H-indol-3-yl)butanoyl]piperidine-2-carboxylic acid

• ChemBase编号: 447617
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)C(=O)CCCc1c[nH]c2c1cccc2
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H22N2O4/c21-13-8-9-20(16(10-13)18(23)24)17(22)7-3-4-12-11-19-15-6-2-1-5-14(12)15/h1-2,5-6,11,13,16,19,21H,3-4,7-10H2,(H,23,24)/t13-,16+/m0/s1
• InChIKey: ZDPZCBJMQNFJRV-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-4-hydroxy-1-[4-(1H-indol-3-yl)butanoyl]piperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-4-hydroxy-1-[4-(1H-indol-3-yl)butanoyl]piperidine-2-carboxylic acid
• 别名: (2R*,4S*)-4-hydroxy-1-[4-(1H-indol-3-yl)butanoyl]piperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9624512
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.2982664
• LogD (pH = 7.4): -1.9329101
• Log P: 1.2473022
• 摩尔折射率: 88.8239 cm^3
• 极化性: 35.555042 Å^3
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.57
• LOG S: -2.1
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 5