1-(4-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}phenyl)imidazolidin-2-one

• ChemBase编号: 664558
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: C1(=O)N(c2ccc(CN(CC3CCN(Cc4oc(cc4)C)CC3)C)cc2)CCN1
• Canonical SMILES: CN(Cc1ccc(cc1)N1CCNC1=O)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C23H32N4O2/c1-18-3-8-22(29-18)17-26-12-9-20(10-13-26)16-25(2)15-19-4-6-21(7-5-19)27-14-11-24-23(27)28/h3-8,20H,9-17H2,1-2H3,(H,24,28)
• InChIKey: SPLFLLMLQZECFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(4-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}phenyl)imidazolidin-2-one
• 别名: 1-(4-{[methyl({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)amino]methyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.219774
• LogD (pH = 7.4): -1.3176275
• Log P: 2.2067125
• 摩尔折射率: 116.6063 cm^3
• 极化性: 44.570232 Å^3
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.83
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 7