2-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 676907
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C22H23N3O3/c1-28-17-10-8-15(9-11-17)23-16-5-4-12-25(14-16)22(27)20-13-21(26)18-6-2-3-7-19(18)24-20/h2-3,6-11,13,16,23H,4-5,12,14H2,1H3,(H,24,26)
• InChIKey: GIKFZPSOTLSGDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}-1H-quinolin-4-one
• 别名: 2-({3-[(4-methoxyphenyl)amino]-1-piperidinyl}carbonyl)-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 8.286237
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4838748
• LogD (pH = 7.4): 2.7442942
• Log P: 2.8003583
• 摩尔折射率: 111.8968 cm^3
• 极化性: 40.851086 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.6
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4