1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 622988
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)C(=O)O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H21N3O4/c1-9-11(10(2)16-15-9)3-4-12(18)17-7-5-14(21,6-8-17)13(19)20/h21H,3-8H2,1-2H3,(H,15,16)(H,19,20)
• InChIKey: VJLVTQRKYHXJMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-hydroxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-hydroxypiperidine-4-carboxylic acid
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-hydroxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7903693
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5773633
• LogD (pH = 7.4): -3.9997418
• Log P: -1.2930306
• 摩尔折射率: 76.8595 cm^3
• 极化性: 28.95186 Å^3
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.31
• LOG S: -2.4
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 4