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

• ChemBase编号: 618695
• 分子式: C26H36N4O2
• 平均质量: 436.58964
• 单一同位素质量: 436.28382641
• SMILES: C1(=O)N(c2ccc(CN(CC3CN(CCc4ccc(cc4)OC)CCC3)C)cc2)CCN1
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1ccc(cc1)N1CCNC1=O)C
• InChI: InChI=1S/C26H36N4O2/c1-28(18-22-5-9-24(10-6-22)30-17-14-27-26(30)31)19-23-4-3-15-29(20-23)16-13-21-7-11-25(32-2)12-8-21/h5-12,23H,3-4,13-20H2,1-2H3,(H,27,31)
• InChIKey: BZOZVKUSOFSRHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4849315
• LogD (pH = 7.4): 0.15345535
• Log P: 3.1194513
• 摩尔折射率: 130.1851 cm^3
• 极化性: 50.23518 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.08
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 8