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

• ChemBase编号: 699036
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: n1[nH]c(c(c1CCC(=O)N1CCC(C(=O)O)(CC1)O)C)C
• Canonical SMILES: O=C(N1CCC(CC1)(O)C(=O)O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C14H21N3O4/c1-9-10(2)15-16-11(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: MDHNJHCAIXQVKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 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
• 质子受体: 5
• 质子供体: 3

JChem

• 摩尔折射率: 76.8854 cm^3
• 极化性: 28.954687 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
• Acid pKa: 3.5081809
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4205415
• LogD (pH = 7.4): -3.7760658
• Log P: -0.6041776