5-methyl-1-[(3-methylpyridin-2-yl)methyl]-5-phenylpiperidin-2-one

• ChemBase编号: 737133
• 分子式: C19H22N2O
• 平均质量: 294.39078
• 单一同位素质量: 294.17321333
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)Cc1ncccc1C
• Canonical SMILES: O=C1CCC(CN1Cc1ncccc1C)(C)c1ccccc1
• InChI: InChI=1S/C19H22N2O/c1-15-7-6-12-20-17(15)13-21-14-19(2,11-10-18(21)22)16-8-4-3-5-9-16/h3-9,12H,10-11,13-14H2,1-2H3
• InChIKey: UZDOSUPDJIFTSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[(3-methylpyridin-2-yl)methyl]-5-phenylpiperidin-2-one
• IUPAC传统名: 5-methyl-1-[(3-methylpyridin-2-yl)methyl]-5-phenylpiperidin-2-one
• 别名: 5-methyl-1-[(3-methylpyridin-2-yl)methyl]-5-phenylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0100644
• LogD (pH = 7.4): 3.0663364
• Log P: 3.067107
• 摩尔折射率: 87.695 cm^3
• 极化性: 34.170723 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 2.94
• LOG S: -3.07
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3