(2R,6S)-2,6-dimethyl-4-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}morpholine

• ChemBase编号: 675772
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H25N3O/c1-16-13-25(14-17(2)26-16)15-21-12-23-24-22(21)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-12,16-17H,13-15H2,1-2H3,(H,23,24)/t16-,17+
• InChIKey: MDABBCUXNKQWLL-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}morpholine
• 别名: (2R*,6S*)-4-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• Acid pKa: 14.473428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5849588
• LogD (pH = 7.4): 4.194827
• Log P: 4.5137773
• 摩尔折射率: 106.1006 cm^3
• 极化性: 43.55986 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 4.71
• LOG S: -3.75
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4