1-methyl-4-[3-(phenylamino)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 580343
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(C(=O)N2CC(Nc3ccccc3)CCC2)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: O=C(c1cc(=O)n(c2c1cccc2)C)N1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-24-20-12-6-5-11-18(20)19(14-21(24)26)22(27)25-13-7-10-17(15-25)23-16-8-3-2-4-9-16/h2-6,8-9,11-12,14,17,23H,7,10,13,15H2,1H3
• InChIKey: GKHWJTUTGOSVNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[3-(phenylamino)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-4-[3-(phenylamino)piperidine-1-carbonyl]quinolin-2-one
• 别名: 4-[(3-anilino-1-piperidinyl)carbonyl]-1-methyl-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2991557
• LogD (pH = 7.4): 2.3323288
• Log P: 2.3327687
• 摩尔折射率: 107.5039 cm^3
• 极化性: 40.251015 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: 2.33
• LOG S: -3.83
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 3