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

• ChemBase编号: 522540
• 分子式: C17H29NO3
• 平均质量: 295.41706
• 单一同位素质量: 295.21474379
• SMILES: N1(C(=O)CC2CCC2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CC1CCC1
• InChI: InChI=1S/C17H29NO3/c1-13-12-18(16(19)11-14-3-2-4-14)8-7-17(13,20)15-5-9-21-10-6-15/h13-15,20H,2-12H2,1H3/t13-,17+/m1/s1
• InChIKey: VWRPBWGMPMOBMS-DYVFJYSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.97296816
• LogD (pH = 7.4): 0.9729688
• Log P: 0.9729689
• 摩尔折射率: 82.1584 cm^3
• 极化性: 32.381577 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.73
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3