5-methyl-1-[(3-methylpyridin-4-yl)methyl]-5-phenylpiperidin-2-one

• ChemBase编号: 845023
• 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)Cc1c(cncc1)C
• Canonical SMILES: O=C1CCC(CN1Cc1ccncc1C)(C)c1ccccc1
• InChI: InChI=1S/C19H22N2O/c1-15-12-20-11-9-16(15)13-21-14-19(2,10-8-18(21)22)17-6-4-3-5-7-17/h3-7,9,11-12H,8,10,13-14H2,1-2H3
• InChIKey: DMRBWQZBAGIJQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[(3-methylpyridin-4-yl)methyl]-5-phenylpiperidin-2-one
• IUPAC传统名: 5-methyl-1-[(3-methylpyridin-4-yl)methyl]-5-phenylpiperidin-2-one
• 别名: 5-methyl-1-[(3-methylpyridin-4-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): 2.7100413
• LogD (pH = 7.4): 2.9802787
• Log P: 2.985635
• 摩尔折射率: 88.2172 cm^3
• 极化性: 34.16959 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