N-[(1-benzylpiperidin-4-yl)methyl]-N,1-dimethyl-2-oxoimidazolidine-4-carboxamide

• ChemBase编号: 748267
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C1(NC(=O)N(C1)C)C(=O)N(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)C1CN(C(=O)N1)C)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H28N4O2/c1-21(18(24)17-14-22(2)19(25)20-17)12-16-8-10-23(11-9-16)13-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,20,25)
• InChIKey: GQFUEWYPLHYXLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-N,1-dimethyl-2-oxoimidazolidine-4-carboxamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-N,1-dimethyl-2-oxoimidazolidine-4-carboxamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-N,1-dimethyl-2-oxo-4-imidazolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.709479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5168903
• LogD (pH = 7.4): -0.91786635
• Log P: 0.6778985
• 摩尔折射率: 98.1909 cm^3
• 极化性: 37.889053 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.53
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5