(3R,4R)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 619321
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C21H28FN3O2/c1-15-13-25(9-8-21(15,26)18-6-10-27-11-7-18)14-17-12-23-24-20(17)16-2-4-19(22)5-3-16/h2-5,12,15,18,26H,6-11,13-14H2,1H3,(H,23,24)/t15-,21+/m1/s1
• InChIKey: MGFSNYBUTLADKQ-VFNWGFHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.071357
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.57358897
• LogD (pH = 7.4): 1.087939
• Log P: 2.5375428
• 摩尔折射率: 104.5925 cm^3
• 极化性: 41.205803 Å^3
• 极化表面积: 61.38 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: 1.79
• LOG S: -2.44
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4