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

• ChemBase编号: 795167
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: N1(C(=O)COc2ccccc2)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCC1)COc1ccccc1
• InChI: InChI=1S/C18H25NO3/c1-14-12-19(11-10-18(14,21)15-6-5-7-15)17(20)13-22-16-8-3-2-4-9-16/h2-4,8-9,14-15,21H,5-7,10-13H2,1H3/t14-,18+/m1/s1
• InChIKey: BYDYQKHDVXMMPO-KDOFPFPSSA-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-phenoxyethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-2-phenoxyethanone
• 别名: (3R*,4R*)-4-cyclobutyl-3-methyl-1-(phenoxyacetyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.277319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8802652
• LogD (pH = 7.4): 1.8802651
• Log P: 1.8802652
• 摩尔折射率: 84.7947 cm^3
• 极化性: 33.47384 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: 2.52
• LOG S: -3.56
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4