1-[3-(3-methylphenyl)phenyl]-3-[3-(3-oxopiperazin-1-yl)propyl]urea

• ChemBase编号: 683361
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(Nc1cc(c2cc(ccc2)C)ccc1)NCCCN1CC(=O)NCC1
• Canonical SMILES: O=C(Nc1cccc(c1)c1cccc(c1)C)NCCCN1CCNC(=O)C1
• InChI: InChI=1S/C21H26N4O2/c1-16-5-2-6-17(13-16)18-7-3-8-19(14-18)24-21(27)23-9-4-11-25-12-10-22-20(26)15-25/h2-3,5-8,13-14H,4,9-12,15H2,1H3,(H,22,26)(H2,23,24,27)
• InChIKey: XBXODAJTBKZTLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methylphenyl)phenyl]-3-[3-(3-oxopiperazin-1-yl)propyl]urea
• IUPAC传统名: 1-[3-(3-methylphenyl)phenyl]-3-[3-(3-oxopiperazin-1-yl)propyl]urea
• 别名: N-(3'-methylbiphenyl-3-yl)-N'-[3-(3-oxopiperazin-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.362698
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2491053
• LogD (pH = 7.4): 2.0342824
• Log P: 2.0635295
• 摩尔折射率: 108.3908 cm^3
• 极化性: 42.118744 Å^3
• 极化表面积: 73.47 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: 3
• 质子供体: 3
• Log P: 1.84
• LOG S: -3.44
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 6