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

• ChemBase编号: 317281
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCN2C(CO)CCCC2)ccc1C
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C19H28N4O3/c1-14-5-6-15(12-17(14)23-11-8-21-19(23)26)18(25)20-7-10-22-9-3-2-4-16(22)13-24/h5-6,12,16,24H,2-4,7-11,13H2,1H3,(H,20,25)(H,21,26)
• InChIKey: HCMOLJIBIYBPAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-{2-[2-(hydroxymethyl)-1-piperidinyl]ethyl}-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.636721
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8961581
• LogD (pH = 7.4): -0.12714924
• Log P: 0.6200413
• 摩尔折射率: 100.7812 cm^3
• 极化性: 38.22169 Å^3
• 极化表面积: 84.91 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: 3
• Log P: 0.25
• LOG S: -3.35
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 6