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

• ChemBase编号: 651514
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(nn(cc1)C)C(=O)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C16H25N3O3/c1-12-11-19(15(20)14-3-7-18(2)17-14)8-6-16(12,21)13-4-9-22-10-5-13/h3,7,12-13,21H,4-6,8-11H2,1-2H3/t12-,16+/m1/s1
• InChIKey: ZFTYKGHCVVELRT-WBMJQRKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22788598
• LogD (pH = 7.4): 0.22788726
• Log P: 0.22788733
• 摩尔折射率: 94.785 cm^3
• 极化性: 31.893675 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.32
• LOG S: -1.62
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2