6-ethyl-3-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}-1,5-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 478792
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1CCCC(C1)Nc1ccc(cc1)OC
• InChI: InChI=1S/C22H29N3O3/c1-5-20-15(2)13-19(21(26)24(20)3)22(27)25-12-6-7-17(14-25)23-16-8-10-18(28-4)11-9-16/h8-11,13,17,23H,5-7,12,14H2,1-4H3
• InChIKey: COBMDDQISYXCAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-3-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}-1,5-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-3-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}-1,5-dimethylpyridin-2-one
• 别名: 6-ethyl-3-({3-[(4-methoxyphenyl)amino]-1-piperidinyl}carbonyl)-1,5-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.7650758
• LogD (pH = 7.4): 2.0142183
• Log P: 2.0185392
• 摩尔折射率: 113.2142 cm^3
• 极化性: 42.08656 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.08
• LOG S: -3.77
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3