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

• ChemBase编号: 692220
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C1(NC(=O)NC1)C(=O)N(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)C1CNC(=O)N1)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H26N4O2/c1-21(17(23)16-11-19-18(24)20-16)12-15-7-9-22(10-8-15)13-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3,(H2,19,20,24)
• InChIKey: RIGNDOYCPCPITI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.541921
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.740566
• LogD (pH = 7.4): -1.1415422
• Log P: 0.45422244
• 摩尔折射率: 93.2942 cm^3
• 极化性: 36.04912 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 0.15
• LOG S: -3.05
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5