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

• ChemBase编号: 554838
• 分子式: C18H23F2NO2
• 平均质量: 323.3775264
• 单一同位素质量: 323.16968542
• SMILES: N1(C(=O)Cc2c(c(F)ccc2)F)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C18H23F2NO2/c1-12-11-21(9-8-18(12,23)14-5-3-6-14)16(22)10-13-4-2-7-15(19)17(13)20/h2,4,7,12,14,23H,3,5-6,8-11H2,1H3/t12-,18+/m1/s1
• InChIKey: PTSQJNSSVMKZLN-XIKOKIGWSA-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-(2,3-difluorophenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-2-(2,3-difluorophenyl)ethanone
• 别名: (3R*,4R*)-4-cyclobutyl-1-[(2,3-difluorophenyl)acetyl]-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.279479
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4831052
• LogD (pH = 7.4): 2.4831052
• Log P: 2.4831052
• 摩尔折射率: 83.9873 cm^3
• 极化性: 32.17318 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.04
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3