4-hydroxy-1-[2-(1H-indol-3-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 625673
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H18N2O4/c19-14(18-7-5-16(22,6-8-18)15(20)21)9-11-10-17-13-4-2-1-3-12(11)13/h1-4,10,17,22H,5-9H2,(H,20,21)
• InChIKey: QBCOMPKEBDWRLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-[2-(1H-indol-3-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-[2-(1H-indol-3-yl)acetyl]piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-(1H-indol-3-ylacetyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.8084373
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3196925
• LogD (pH = 7.4): -2.8841326
• Log P: 0.37435567
• 摩尔折射率: 79.9164 cm^3
• 极化性: 31.87704 Å^3
• 极化表面积: 93.63 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 3
• Log P: 0.08
• LOG S: -2.78
• 极化表面积: 93.63 Å^2