(3S,4S)-4-methyl-1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine-3,4-diol

• ChemBase编号: 655762
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(C[C@@H]([C@](CC1)(O)C)O)Cc1cc(Cn2nccc2)ccc1
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C17H23N3O2/c1-17(22)6-9-19(13-16(17)21)11-14-4-2-5-15(10-14)12-20-8-3-7-18-20/h2-5,7-8,10,16,21-22H,6,9,11-13H2,1H3/t16-,17-/m0/s1
• InChIKey: RTKGPKHZWRVVFO-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.479772
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7514111
• LogD (pH = 7.4): 0.019887341
• Log P: 0.97531736
• 摩尔折射率: 97.5763 cm^3
• 极化性: 33.41204 Å^3
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.48
• LOG S: -0.8
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 4