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

• ChemBase编号: 432180
• 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)OC)C[C@H](CC2)O)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CC[C@@H](C[C@@H]1C(=O)OC)O
• InChI: InChI=1S/C14H21N3O4/c1-3-7-17-11(4-6-15-17)13(19)16-8-5-10(18)9-12(16)14(20)21-2/h4,6,10,12,18H,3,5,7-9H2,1-2H3/t10-,12+/m0/s1
• InChIKey: BYGOCMZIHUQJNQ-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-(2-propylpyrazole-3-carbonyl)piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[(1-propyl-1H-pyrazol-5-yl)carbonyl]piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.146308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34769058
• LogD (pH = 7.4): -0.34767717
• Log P: -0.347677
• 摩尔折射率: 87.3066 cm^3
• 极化性: 29.06929 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.34
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5