4-(2,4-dioxoimidazolidin-1-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide

• ChemBase编号: 442786
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCCN2C(CO)CCCC2)cc1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C18H24N4O4/c23-12-15-3-1-2-9-21(15)10-8-19-17(25)13-4-6-14(7-5-13)22-11-16(24)20-18(22)26/h4-7,15,23H,1-3,8-12H2,(H,19,25)(H,20,24,26)
• InChIKey: AZDCAQAFMCNISR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide
• 别名: 4-(2,4-dioxoimidazolidin-1-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.105778
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7726002
• LogD (pH = 7.4): -1.0125786
• Log P: -0.56865716
• 摩尔折射率: 95.8191 cm^3
• 极化性: 36.570065 Å^3
• 极化表面积: 101.98 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: 5
• 质子供体: 3
• Log P: -0.19
• LOG S: -2.98
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 6