N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 393633
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCC2CN(Cc3occc3)CCC2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C22H28N4O3/c1-16-6-7-18(12-20(16)26-10-8-23-22(26)28)21(27)24-13-17-4-2-9-25(14-17)15-19-5-3-11-29-19/h3,5-7,11-12,17H,2,4,8-10,13-15H2,1H3,(H,23,28)(H,24,27)
• InChIKey: KGPAZGDHSKMUFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.824355
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0598717
• LogD (pH = 7.4): 0.7090724
• Log P: 1.6950489
• 摩尔折射率: 111.8314 cm^3
• 极化性: 42.209152 Å^3
• 极化表面积: 77.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -3.04
• 极化表面积: 77.82 Å^2
• 可自由旋转的化学键: 6