methyl (2R,4S)-4-hydroxy-1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine-2-carboxylate

• ChemBase编号: 787272
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1cc(Cn2nccc2)c(cc1)OC
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1ccc(c(c1)Cn1cccn1)OC
• InChI: InChI=1S/C19H25N3O4/c1-25-18-5-4-14(10-15(18)13-22-8-3-7-20-22)12-21-9-6-16(23)11-17(21)19(24)26-2/h3-5,7-8,10,16-17,23H,6,9,11-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: FYLYFMZXKCIEJG-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.147899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45509604
• LogD (pH = 7.4): 1.0467914
• Log P: 1.0631977
• 摩尔折射率: 108.9032 cm^3
• 极化性: 37.937336 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.53
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 7