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

• ChemBase编号: 588685
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: N1(C(=O)Cn2nccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)Cn1cccn1
• InChI: InChI=1S/C16H25N3O3/c1-13-11-18(15(20)12-19-7-2-6-17-19)8-5-16(13,21)14-3-9-22-10-4-14/h2,6-7,13-14,21H,3-5,8-12H2,1H3/t13-,16+/m1/s1
• InChIKey: WDXIYCVIPVWDLC-CJNGLKHVSA-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-(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-(pyrazol-1-yl)ethanone
• 别名: (3R*,4R*)-3-methyl-1-(1H-pyrazol-1-ylacetyl)-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): -0.33767498
• LogD (pH = 7.4): -0.33756405
• Log P: -0.3375626
• 摩尔折射率: 93.9854 cm^3
• 极化性: 32.17146 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: 0.24
• LOG S: -2.96
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3