1-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 435727
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(c2cc(NC(=O)NCCCN3C(CO)CCCC3)ccc2C)C(=O)CCC1
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)Nc1ccc(c(c1)N1CCCC1=O)C
• InChI: InChI=1S/C21H32N4O3/c1-16-8-9-17(14-19(16)25-13-4-7-20(25)27)23-21(28)22-10-5-12-24-11-3-2-6-18(24)15-26/h8-9,14,18,26H,2-7,10-13,15H2,1H3,(H2,22,23,28)
• InChIKey: MOUXXGUZURODCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.670094
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9621488
• LogD (pH = 7.4): -0.37169084
• Log P: 1.241923
• 摩尔折射率: 111.3988 cm^3
• 极化性: 42.09906 Å^3
• 极化表面积: 84.91 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: 3
• Log P: 2.4
• LOG S: -4.08
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 7