2-cyclobutyl-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 771308
• 分子式: C15H27NO3
• 平均质量: 269.37978
• 单一同位素质量: 269.19909373
• SMILES: N1(C(=O)CC2CCC2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)CC1CCC1
• InChI: InChI=1S/C15H27NO3/c1-14(2)10-16(8-7-15(14,18)11-19-3)13(17)9-12-5-4-6-12/h12,18H,4-11H2,1-3H3/t15-/m1/s1
• InChIKey: DHUHCIZOLVIGLM-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-cyclobutyl-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethanone
• 别名: (4S)-1-(cyclobutylacetyl)-4-(methoxymethyl)-3,3-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.546769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9965569
• LogD (pH = 7.4): 0.9965578
• Log P: 0.9965581
• 摩尔折射率: 74.2513 cm^3
• 极化性: 29.428865 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.61
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4