3-{3-[(3,4-dimethoxyphenyl)amino]piperidine-1-carbonyl}-1-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 426999
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: c1(C(=O)N2CC(Nc3cc(c(cc3)OC)OC)CCC2)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C24H27N3O4/c1-26-15-19(23(28)18-8-4-5-9-20(18)26)24(29)27-12-6-7-17(14-27)25-16-10-11-21(30-2)22(13-16)31-3/h4-5,8-11,13,15,17,25H,6-7,12,14H2,1-3H3
• InChIKey: BSYMRUQKGYWFGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(3,4-dimethoxyphenyl)amino]piperidine-1-carbonyl}-1-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-{3-[(3,4-dimethoxyphenyl)amino]piperidine-1-carbonyl}-1-methylquinolin-4-one
• 别名: 3-({3-[(3,4-dimethoxyphenyl)amino]-1-piperidinyl}carbonyl)-1-methyl-4(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2913728
• LogD (pH = 7.4): 2.4360392
• Log P: 2.438236
• 摩尔折射率: 121.3638 cm^3
• 极化性: 45.21602 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -5.17
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3