1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-2-methoxyethan-1-one

• ChemBase编号: 671848
• 分子式: C13H23NO3
• 平均质量: 241.32662
• 单一同位素质量: 241.1677936
• SMILES: N1(C(=O)COC)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: COCC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C13H23NO3/c1-10-8-14(12(15)9-17-2)7-6-13(10,16)11-4-3-5-11/h10-11,16H,3-9H2,1-2H3/t10-,13+/m1/s1
• InChIKey: MTMKIQFHLCAOPA-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-2-methoxyethanone
• 别名: (3R*,4R*)-4-cyclobutyl-1-(methoxyacetyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.279475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18924007
• LogD (pH = 7.4): 0.18924001
• Log P: 0.18924007
• 摩尔折射率: 65.286 cm^3
• 极化性: 25.756233 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: 1.02
• LOG S: -1.83
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3