1-{2-methyl-5-[3-(2-methylphenyl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 789412
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CC(c3c(C)cccc3)CCC2)ccc1C
• Canonical SMILES: O=C(c1ccc(c(c1)N1CCNC1=O)C)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C23H27N3O2/c1-16-6-3-4-8-20(16)19-7-5-12-25(15-19)22(27)18-10-9-17(2)21(14-18)26-13-11-24-23(26)28/h3-4,6,8-10,14,19H,5,7,11-13,15H2,1-2H3,(H,24,28)
• InChIKey: HKPOSCMGUKYUQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4676058
• LogD (pH = 7.4): 3.467606
• Log P: 3.467606
• 摩尔折射率: 111.3041 cm^3
• 极化性: 41.885944 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: 2.29
• LOG S: -3.91
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3