1-{3-[3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 391772
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C17H24N4O3/c1-19-8-9-20(12-15(19)5-10-22)16(23)13-3-2-4-14(11-13)21-7-6-18-17(21)24/h2-4,11,15,22H,5-10,12H2,1H3,(H,18,24)
• InChIKey: MJNGGBWGHYCFRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{3-[3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(3-{[3-(2-hydroxyethyl)-4-methyl-1-piperazinyl]carbonyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.420621
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1227167
• LogD (pH = 7.4): -0.77182335
• Log P: -0.63163537
• 摩尔折射率: 91.3911 cm^3
• 极化性: 34.625065 Å^3
• 极化表面积: 76.12 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: 4
• 质子供体: 2
• Log P: -1.79
• LOG S: -1.41
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 4