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

• ChemBase编号: 511480
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1(C(=O)N2CC(Nc3cc(c(cc3)C)C)CCC2)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: O=C(c1cn(C)c2c(c1=O)cccc2)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C24H27N3O2/c1-16-10-11-18(13-17(16)2)25-19-7-6-12-27(14-19)24(29)21-15-26(3)22-9-5-4-8-20(22)23(21)28/h4-5,8-11,13,15,19,25H,6-7,12,14H2,1-3H3
• InChIKey: KCLYZFFUXMAOOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6615903
• LogD (pH = 7.4): 3.7787025
• Log P: 3.7804213
• 摩尔折射率: 118.5198 cm^3
• 极化性: 43.704834 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.32
• LOG S: -6.34
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 3