2-{3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonyl}-4H-chromen-4-one

• ChemBase编号: 691378
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: c1(C(=O)N2CC(Nc3cc(c(cc3)C)C)CCC2)cc(=O)c2c(o1)cccc2
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H24N2O3/c1-15-9-10-17(12-16(15)2)24-18-6-5-11-25(14-18)23(27)22-13-20(26)19-7-3-4-8-21(19)28-22/h3-4,7-10,12-13,18,24H,5-6,11,14H2,1-2H3
• InChIKey: PPHOXHMADDWBII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.105173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5837183
• LogD (pH = 7.4): 3.7026732
• Log P: 3.704423
• 摩尔折射率: 111.7854 cm^3
• 极化性: 41.399918 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.73
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 3