3-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-1-{3-[(1-methylpiperidin-4-yl)oxy]propyl}urea

• ChemBase编号: 364811
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(c2cc(NC(=O)NCCCOC3CCN(CC3)C)ccc2)C(=O)CCC1C
• Canonical SMILES: CN1CCC(CC1)OCCCNC(=O)Nc1cccc(c1)N1C(C)CCC1=O
• InChI: InChI=1S/C21H32N4O3/c1-16-7-8-20(26)25(16)18-6-3-5-17(15-18)23-21(27)22-11-4-14-28-19-9-12-24(2)13-10-19/h3,5-6,15-16,19H,4,7-14H2,1-2H3,(H2,22,23,27)
• InChIKey: GAPNQDNEKGCTHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-1-{3-[(1-methylpiperidin-4-yl)oxy]propyl}urea
• IUPAC传统名: 3-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-1-{3-[(1-methylpiperidin-4-yl)oxy]propyl}urea
• 别名: N-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-N'-{3-[(1-methylpiperidin-4-yl)oxy]propyl}urea

理论计算性质

JChem

• Acid pKa: 13.2842
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.312416
• LogD (pH = 7.4): -0.71690583
• Log P: 0.8862315
• 摩尔折射率: 111.1474 cm^3
• 极化性: 42.246548 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: 1.94
• LOG S: -3.69
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7