3-[(3,3-difluoropiperidin-1-yl)methyl]-3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 819323
• 分子式: C21H30F2N2O2
• 平均质量: 380.4719064
• 单一同位素质量: 380.22753465
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN1CC(F)(F)CCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCCC(C1)(F)F)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H30F2N2O2/c1-16(2)18-7-5-17(6-8-18)13-25-12-3-9-20(27,19(25)26)14-24-11-4-10-21(22,23)15-24/h5-8,16,27H,3-4,9-15H2,1-2H3
• InChIKey: SZMHGDCOWSOKSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,3-difluoropiperidin-1-yl)methyl]-3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 3-[(3,3-difluoropiperidin-1-yl)methyl]-3-hydroxy-1-[(4-isopropylphenyl)methyl]piperidin-2-one
• 别名: 3-[(3,3-difluoropiperidin-1-yl)methyl]-3-hydroxy-1-(4-isopropylbenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.440828
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3389654
• LogD (pH = 7.4): 3.1296794
• Log P: 3.1593928
• 摩尔折射率: 102.3544 cm^3
• 极化性: 39.185066 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.06
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5