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

• ChemBase编号: 733563
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C19H27NO3/c1-14-12-20(10-9-19(14,23)17-3-2-4-17)18(22)11-15-5-7-16(13-21)8-6-15/h5-8,14,17,21,23H,2-4,9-13H2,1H3/t14-,19+/m1/s1
• InChIKey: JBHJJHCEWKASMJ-KUHUBIRLSA-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-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: (3R*,4R*)-4-cyclobutyl-1-{[4-(hydroxymethyl)phenyl]acetyl}-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.205004
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4303516
• LogD (pH = 7.4): 1.4303516
• Log P: 1.4303516
• 摩尔折射率: 90.3704 cm^3
• 极化性: 35.249065 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 1.7
• LOG S: -2.97
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4