(3R,4R)-1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 717821
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C22H32N4O2/c1-16-12-17(2)19(21(13-16)26-8-3-7-23-26)14-24-9-6-20(22(28)15-24)25-10-4-18(27)5-11-25/h3,7-8,12-13,18,20,22,27-28H,4-6,9-11,14-15H2,1-2H3/t20-,22-/m1/s1
• InChIKey: RKWPDEYWBPPQDH-IFMALSPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.177906
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0979776
• LogD (pH = 7.4): -0.5041043
• Log P: 1.6818749
• 摩尔折射率: 113.3173 cm^3
• 极化性: 44.02772 Å^3
• 极化表面积: 64.76 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: 6
• 质子供体: 2
• Log P: 1.68
• LOG S: -2.37
• 极化表面积: 64.76 Å^2
• 可自由旋转的化学键: 4