3-{3-[benzyl(methyl)amino]piperidine-1-carbonyl}-6-ethyl-1,5-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 820654
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1CCCC(C1)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H31N3O2/c1-5-21-17(2)14-20(22(27)25(21)4)23(28)26-13-9-12-19(16-26)24(3)15-18-10-7-6-8-11-18/h6-8,10-11,14,19H,5,9,12-13,15-16H2,1-4H3
• InChIKey: YEOPWHWEVWGEEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[benzyl(methyl)amino]piperidine-1-carbonyl}-6-ethyl-1,5-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{3-[benzyl(methyl)amino]piperidine-1-carbonyl}-6-ethyl-1,5-dimethylpyridin-2-one
• 别名: 3-({3-[benzyl(methyl)amino]-1-piperidinyl}carbonyl)-6-ethyl-1,5-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.40954363
• LogD (pH = 7.4): 1.282752
• Log P: 2.644829
• 摩尔折射率: 115.0999 cm^3
• 极化性: 43.641666 Å^3
• 极化表面积: 43.86 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: 2.77
• LOG S: -4.35
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5