1-(5-{3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonyl}-2-methylphenyl)imidazolidin-2-one

• ChemBase编号: 523155
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CC(Nc3cc(c(cc3)C)C)CCC2)ccc1C
• Canonical SMILES: O=C(c1ccc(c(c1)N1CCNC1=O)C)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C24H30N4O2/c1-16-7-9-20(13-18(16)3)26-21-5-4-11-27(15-21)23(29)19-8-6-17(2)22(14-19)28-12-10-25-24(28)30/h6-9,13-14,21,26H,4-5,10-12,15H2,1-3H3,(H,25,30)
• InChIKey: FPFYCEUQKHOWFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonyl}-2-methylphenyl)imidazolidin-2-one
• IUPAC传统名: 1-(5-{3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonyl}-2-methylphenyl)imidazolidin-2-one
• 别名: 1-[5-({3-[(3,4-dimethylphenyl)amino]-1-piperidinyl}carbonyl)-2-methylphenyl]-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.222372
• LogD (pH = 7.4): 3.3697033
• Log P: 3.371948
• 摩尔折射率: 121.1307 cm^3
• 极化性: 44.792305 Å^3
• 极化表面积: 64.68 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: 2
• 质子供体: 2
• Log P: 3.54
• LOG S: -6.16
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4