(3R,4R)-1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 340645
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: n1(nc(cc1C)C)c1c(CN2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)cccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccccc1CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C23H33N3O2/c1-17-15-25(11-10-23(17,27)21-8-12-28-13-9-21)16-20-6-4-5-7-22(20)26-19(3)14-18(2)24-26/h4-7,14,17,21,27H,8-13,15-16H2,1-3H3/t17-,23+/m1/s1
• InChIKey: PRKKCRNVRSIPDZ-HXOBKFHXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-{[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.273059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7764729
• LogD (pH = 7.4): 0.76557654
• Log P: 2.4743314
• 摩尔折射率: 114.0274 cm^3
• 极化性: 44.416523 Å^3
• 极化表面积: 50.52 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: 1
• Log P: 2.66
• LOG S: -3.26
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4