(2R,4S)-4-hydroxy-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine-2-carboxylic acid

• ChemBase编号: 597318
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: c1(C(=O)N2[C@@H](C(=O)O)C[C@H](CC2)O)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CC[C@@H](C[C@@H]1C(=O)O)O
• InChI: InChI=1S/C14H21N3O4/c1-3-5-17-9(2)11(8-15-17)13(19)16-6-4-10(18)7-12(16)14(20)21/h8,10,12,18H,3-7H2,1-2H3,(H,20,21)/t10-,12+/m0/s1
• InChIKey: ABLIXKIDQCOVAZ-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-4-hydroxy-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-4-hydroxy-1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidine-2-carboxylic acid
• 别名: (2R*,4S*)-4-hydroxy-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]piperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4616745
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2504904
• LogD (pH = 7.4): -3.6027915
• Log P: -0.35164592
• 摩尔折射率: 87.8097 cm^3
• 极化性: 28.75433 Å^3
• 极化表面积: 95.66 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: 2
• Log P: -0.41
• LOG S: -2.31
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4