1-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-methyl-5-phenylpiperidin-2-one

• ChemBase编号: 710844
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)Cc1nc(cc(n1)C)C
• Canonical SMILES: O=C1CCC(CN1Cc1nc(C)cc(n1)C)(C)c1ccccc1
• InChI: InChI=1S/C19H23N3O/c1-14-11-15(2)21-17(20-14)12-22-13-19(3,10-9-18(22)23)16-7-5-4-6-8-16/h4-8,11H,9-10,12-13H2,1-3H3
• InChIKey: JTFDJVGHSHWOFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-methyl-5-phenylpiperidin-2-one
• IUPAC传统名: 1-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-methyl-5-phenylpiperidin-2-one
• 别名: 1-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-methyl-5-phenylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7328122
• LogD (pH = 7.4): 2.733106
• Log P: 2.7331097
• 摩尔折射率: 90.6909 cm^3
• 极化性: 35.029823 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.21
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3