(3S,4S)-1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperidine-3,4-diol

• ChemBase编号: 566685
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N1C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1CC[C@@H]([C@H](C1)O)O
• InChI: InChI=1S/C17H21N3O5/c1-24-15-4-2-3-5-16(15)25-10-11-8-12(19-18-11)17(23)20-7-6-13(21)14(22)9-20/h2-5,8,13-14,21-22H,6-7,9-10H2,1H3,(H,18,19)/t13-,14-/m0/s1
• InChIKey: HSTFELPJSHLPKK-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperidine-3,4-diol
• 别名: (3S*,4S*)-1-({5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 10.081056
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.08184317
• LogD (pH = 7.4): -0.08271293
• Log P: -0.08183082
• 摩尔折射率: 90.4831 cm^3
• 极化性: 34.413147 Å^3
• 极化表面积: 107.91 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: 6
• 质子供体: 3
• Log P: -1.43
• LOG S: -1.82
• 极化表面积: 107.91 Å^2
• 可自由旋转的化学键: 5