1-methyl-4-[3-(3-phenylpropanoyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 416600
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1(C(=O)N2CC(C(=O)CCc3ccccc3)CCC2)cc(=O)n(cc1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ccn(c(=O)c1)C)CCc1ccccc1
• InChI: InChI=1S/C21H24N2O3/c1-22-13-11-17(14-20(22)25)21(26)23-12-5-8-18(15-23)19(24)10-9-16-6-3-2-4-7-16/h2-4,6-7,11,13-14,18H,5,8-10,12,15H2,1H3
• InChIKey: MANNXNSYJWJMNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[3-(3-phenylpropanoyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-methyl-4-[3-(3-phenylpropanoyl)piperidine-1-carbonyl]pyridin-2-one
• 别名: 1-methyl-4-{[3-(3-phenylpropanoyl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 19.633205
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1535525
• LogD (pH = 7.4): 2.1535535
• Log P: 2.1535535
• 摩尔折射率: 101.6587 cm^3
• 极化性: 38.500427 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.51
• 极化表面积: 59.38 Å^2
• 可自由旋转的化学键: 5