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

• ChemBase编号: 826450
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CC(Nc3ccc(cc3)OC)CCC2)ccc1C
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C23H28N4O3/c1-16-5-6-17(14-21(16)27-13-11-24-23(27)29)22(28)26-12-3-4-19(15-26)25-18-7-9-20(30-2)10-8-18/h5-10,14,19,25H,3-4,11-13,15H2,1-2H3,(H,24,29)
• InChIKey: YYOHLWYKAQQUDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8239266
• LogD (pH = 7.4): 2.1803076
• Log P: 2.187434
• 摩尔折射率: 117.5115 cm^3
• 极化性: 43.78942 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -5.17
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4