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

• ChemBase编号: 710534
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1c(n2nccc2)ccc(c1)C
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1cc(C)ccc1n1cccn1
• InChI: InChI=1S/C18H23N3O3/c1-13-4-5-16(21-8-3-7-19-21)14(10-13)12-20-9-6-15(22)11-17(20)18(23)24-2/h3-5,7-8,10,15,17,22H,6,9,11-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: MQKXSBNARGCCSJ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]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): 0.58534276
• LogD (pH = 7.4): 1.6108356
• Log P: 1.6677758
• 摩尔折射率: 92.3269 cm^3
• 极化性: 36.078316 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: 1.59
• LOG S: -1.95
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5