methyl (2R,4S)-4-hydroxy-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-2-carboxylate

• ChemBase编号: 431407
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: n1(ncc(c1)CN1[C@@H](C(=O)OC)C[C@H](CC1)O)C(C)C
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C14H23N3O3/c1-10(2)17-9-11(7-15-17)8-16-5-4-12(18)6-13(16)14(19)20-3/h7,9-10,12-13,18H,4-6,8H2,1-3H3/t12-,13+/m0/s1
• InChIKey: IOAPKWCEHLCMMV-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-[(1-isopropylpyrazol-4-yl)methyl]piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[(1-isopropyl-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): -0.07256251
• LogD (pH = 7.4): 0.26326695
• Log P: 0.26977888
• 摩尔折射率: 86.9948 cm^3
• 极化性: 29.518953 Å^3
• 极化表面积: 67.59 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: -0.01
• LOG S: -0.24
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5