methyl (2R,4S)-4-hydroxy-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine-2-carboxylate

• ChemBase编号: 864416
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: c1(c(n(nc1)CCC)C)CN1[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: CCCn1ncc(c1C)CN1CC[C@@H](C[C@@H]1C(=O)OC)O
• InChI: InChI=1S/C15H25N3O3/c1-4-6-18-11(2)12(9-16-18)10-17-7-5-13(19)8-14(17)15(20)21-3/h9,13-14,19H,4-8,10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: MPQDRDCPSQCCBT-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.147899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04720478
• LogD (pH = 7.4): 0.5624923
• Log P: 0.5752876
• 摩尔折射率: 92.2497 cm^3
• 极化性: 31.277344 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -0.71
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6