N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 716416
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1([nH]c(=O)[nH]c1)C(=O)N(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1c[nH]c(=O)[nH]1)CC1CCN(CC1)C
• InChI: InChI=1S/C20H28N4O3/c1-23-10-7-16(8-11-23)14-24(19(25)18-13-21-20(26)22-18)12-9-15-3-5-17(27-2)6-4-15/h3-6,13,16H,7-12,14H2,1-2H3,(H2,21,22,26)
• InChIKey: IPUWVGGJLLERHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.348433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9292862
• LogD (pH = 7.4): -0.31817004
• Log P: 0.7523641
• 摩尔折射率: 105.3654 cm^3
• 极化性: 40.17309 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 2.79
• LOG S: -4.3
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 7