5-(1-{[4-(dimethylamino)phenyl]methyl}piperidin-4-yl)-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 360935
• 分子式: C25H38N4O3
• 平均质量: 442.59422
• 单一同位素质量: 442.2943911
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(N(C)C)cc2)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C25H38N4O3/c1-4-13-25(23(30)29(24(31)26-25)18-22-6-5-16-32-22)20-11-14-28(15-12-20)17-19-7-9-21(10-8-19)27(2)3/h7-10,20,22H,4-6,11-18H2,1-3H3,(H,26,31)
• InChIKey: JBUQWQLXYISWNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[4-(dimethylamino)phenyl]methyl}piperidin-4-yl)-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-(1-{[4-(dimethylamino)phenyl]methyl}piperidin-4-yl)-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• 别名: 5-{1-[4-(dimethylamino)benzyl]-4-piperidinyl}-5-propyl-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.750969
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.04155103
• LogD (pH = 7.4): 1.7462522
• Log P: 3.1237817
• 摩尔折射率: 127.0914 cm^3
• 极化性: 48.906296 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -5.02
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5