1-(4-{[3-(2-hydroxyethyl)-4-(propan-2-yl)piperazin-1-yl]methyl}phenyl)imidazolidin-2-one

• ChemBase编号: 784995
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C1(=O)N(c2ccc(CN3CC(N(CC3)C(C)C)CCO)cc2)CCN1
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C19H30N4O2/c1-15(2)22-11-10-21(14-18(22)7-12-24)13-16-3-5-17(6-4-16)23-9-8-20-19(23)25/h3-6,15,18,24H,7-14H2,1-2H3,(H,20,25)
• InChIKey: DNTDBUCKTPRCNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(2-hydroxyethyl)-4-(propan-2-yl)piperazin-1-yl]methyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(4-{[3-(2-hydroxyethyl)-4-isopropylpiperazin-1-yl]methyl}phenyl)imidazolidin-2-one
• 别名: 1-(4-{[3-(2-hydroxyethyl)-4-isopropyl-1-piperazinyl]methyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.42072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3360434
• LogD (pH = 7.4): -0.67903495
• Log P: 0.78515196
• 摩尔折射率: 100.2294 cm^3
• 极化性: 38.80917 Å^3
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -1.59
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 5