1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 509962
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1(C(=O)Cn2ncc(c2)C)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: Cc1cnn(c1)CC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C17H27N3O3/c1-13-9-18-20(10-13)12-16(21)19-6-5-17(22,14(2)11-19)15-3-7-23-8-4-15/h9-10,14-15,22H,3-8,11-12H2,1-2H3/t14-,17+/m1/s1
• InChIKey: NIVVWBJLCOKHSJ-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
• 别名: (3R*,4R*)-3-methyl-1-[(4-methyl-1H-pyrazol-1-yl)acetyl]-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.2714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.175756
• LogD (pH = 7.4): 0.17585744
• Log P: 0.1758588
• 摩尔折射率: 99.0266 cm^3
• 极化性: 33.930595 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: 0.7
• LOG S: -2.14
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3