1-[2-(3-methyl-3-phenylpiperidin-1-yl)-2-oxoethyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 464438
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: n1(c(=O)cccc1)CC(=O)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)c1ccccc1)Cn1ccccc1=O
• InChI: InChI=1S/C19H22N2O2/c1-19(16-8-3-2-4-9-16)11-7-13-21(15-19)18(23)14-20-12-6-5-10-17(20)22/h2-6,8-10,12H,7,11,13-15H2,1H3
• InChIKey: UYCAVWIABPYREB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methyl-3-phenylpiperidin-1-yl)-2-oxoethyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[2-(3-methyl-3-phenylpiperidin-1-yl)-2-oxoethyl]pyridin-2-one
• 别名: 1-[2-(3-methyl-3-phenylpiperidin-1-yl)-2-oxoethyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.286617
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0860746
• LogD (pH = 7.4): 2.0860746
• Log P: 2.0860746
• 摩尔折射率: 91.7489 cm^3
• 极化性: 34.743706 Å^3
• 极化表面积: 40.62 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: 2.59
• LOG S: -3.84
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3