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

• ChemBase编号: 498043
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)c(cc2)C)C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C23H27N3O3/c1-16-9-10-18(15-21(16)26-13-11-24-23(26)28)22(27)25-12-4-3-8-20(25)17-6-5-7-19(14-17)29-2/h5-7,9-10,14-15,20H,3-4,8,11-13H2,1-2H3,(H,24,28)
• InChIKey: BTWPDHPIGGYPSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• IUPAC传统名: 1-{5-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• 别名: 1-(5-{[2-(3-methoxyphenyl)-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: 1
• LogD (pH = 5.5): 3.0819767
• LogD (pH = 7.4): 3.0819767
• Log P: 3.0819767
• 摩尔折射率: 112.4423 cm^3
• 极化性: 42.639736 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.56
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4