(3R,4R)-3-methyl-4-(oxan-4-yl)-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-ol

• ChemBase编号: 838703
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)cn(nc1)C(C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C18H29N3O3/c1-13(2)21-12-15(10-19-21)17(22)20-7-6-18(23,14(3)11-20)16-4-8-24-9-5-16/h10,12-14,16,23H,4-9,11H2,1-3H3/t14-,18+/m1/s1
• InChIKey: AJYJCLACNUSLPJ-KDOFPFPSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.27137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61540794
• LogD (pH = 7.4): 0.6154198
• Log P: 0.61542
• 摩尔折射率: 104.3244 cm^3
• 极化性: 35.557472 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 0.17
• LOG S: -3.1
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3