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

• ChemBase编号: 784379
• 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)OC)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C19H27NO3/c1-14-13-20(11-10-19(14,22)16-4-3-5-16)18(21)12-15-6-8-17(23-2)9-7-15/h6-9,14,16,22H,3-5,10-13H2,1-2H3/t14-,19+/m1/s1
• InChIKey: CCHDFWCZRQJJRY-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-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-2-(4-methoxyphenyl)ethanone
• 别名: (3R*,4R*)-4-cyclobutyl-1-[(4-methoxyphenyl)acetyl]-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.279479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.04003
• LogD (pH = 7.4): 2.04003
• Log P: 2.0400302
• 摩尔折射率: 90.0177 cm^3
• 极化性: 35.3112 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: 2.8
• LOG S: -3.91
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4