1-ethyl-4-(3-methyl-3-phenylpiperidine-1-carbonyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 752185
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: c1(C(=O)N2CC(c3ccccc3)(CCC2)C)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C20H24N2O2/c1-3-21-13-10-16(14-18(21)23)19(24)22-12-7-11-20(2,15-22)17-8-5-4-6-9-17/h4-6,8-10,13-14H,3,7,11-12,15H2,1-2H3
• InChIKey: GWOCHBWTGLJJDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-(3-methyl-3-phenylpiperidine-1-carbonyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4-(3-methyl-3-phenylpiperidine-1-carbonyl)pyridin-2-one
• 别名: 1-ethyl-4-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3999517
• LogD (pH = 7.4): 2.3999531
• Log P: 2.3999531
• 摩尔折射率: 96.4121 cm^3
• 极化性: 36.586708 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: 2.51
• LOG S: -4.69
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3