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

• ChemBase编号: 725915
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C21H27N3O3/c1-15-14-24(11-9-21(15,26)18-7-12-27-13-8-18)20(25)17-4-2-16(3-5-17)19-6-10-22-23-19/h2-6,10,15,18,26H,7-9,11-14H2,1H3,(H,22,23)/t15-,21+/m1/s1
• InChIKey: BHESINKIDQQBKI-VFNWGFHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.149102
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7512879
• LogD (pH = 7.4): 1.7514347
• Log P: 1.7514366
• 摩尔折射率: 104.7052 cm^3
• 极化性: 41.02486 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.59
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 3