1-(4-{[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}phenyl)imidazolidin-2-one

• ChemBase编号: 527982
• 分子式: C26H36N4O
• 平均质量: 420.59024
• 单一同位素质量: 420.28891179
• SMILES: C1(=O)N(c2ccc(CN(CC3CN(CCc4c(C)cccc4)CCC3)C)cc2)CCN1
• Canonical SMILES: CN(Cc1ccc(cc1)N1CCNC1=O)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C26H36N4O/c1-21-6-3-4-8-24(21)13-16-29-15-5-7-23(20-29)19-28(2)18-22-9-11-25(12-10-22)30-17-14-27-26(30)31/h3-4,6,8-12,23H,5,7,13-20H2,1-2H3,(H,27,31)
• InChIKey: QISPJOWAWNJVIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(4-{[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}phenyl)imidazolidin-2-one
• 别名: 1-(4-{[methyl({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)amino]methyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9053229
• LogD (pH = 7.4): 0.6445687
• Log P: 3.790544
• 摩尔折射率: 128.7631 cm^3
• 极化性: 49.501274 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.48
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 8