2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 568517
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c1(c([nH]cc(c1=O)C)CN1CCC(CC1)(C(=O)C)c1ccccc1)C
• Canonical SMILES: CC(=O)C1(CCN(CC1)Cc1[nH]cc(c(=O)c1C)C)c1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-15-13-22-19(16(2)20(15)25)14-23-11-9-21(10-12-23,17(3)24)18-7-5-4-6-8-18/h4-8,13H,9-12,14H2,1-3H3,(H,22,25)
• InChIKey: JGJZGUKHFUFRDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-[(4-acetyl-4-phenyl-1-piperidinyl)methyl]-3,5-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.837916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1199329
• LogD (pH = 7.4): 2.7169378
• Log P: 3.0213163
• 摩尔折射率: 101.9492 cm^3
• 极化性: 38.825306 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.64
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4