1-(3-cyano-4-methylphenyl)-3-[3-(3-oxopiperazin-1-yl)propyl]urea

• ChemBase编号: 536603
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: C(=O)(Nc1cc(C#N)c(cc1)C)NCCCN1CC(=O)NCC1
• Canonical SMILES: N#Cc1cc(ccc1C)NC(=O)NCCCN1CCNC(=O)C1
• InChI: InChI=1S/C16H21N5O2/c1-12-3-4-14(9-13(12)10-17)20-16(23)19-5-2-7-21-8-6-18-15(22)11-21/h3-4,9H,2,5-8,11H2,1H3,(H,18,22)(H2,19,20,23)
• InChIKey: WKUMBIWTSNZUAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyano-4-methylphenyl)-3-[3-(3-oxopiperazin-1-yl)propyl]urea
• IUPAC传统名: 1-(3-cyano-4-methylphenyl)-3-[3-(3-oxopiperazin-1-yl)propyl]urea
• 别名: N-(3-cyano-4-methylphenyl)-N'-[3-(3-oxopiperazin-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.502738
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.54202384
• LogD (pH = 7.4): 0.24315356
• Log P: 0.27240038
• 摩尔折射率: 88.9762 cm^3
• 极化性: 33.014027 Å^3
• 极化表面积: 97.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.19
• LOG S: -3.24
• 极化表面积: 97.26 Å^2
• 可自由旋转的化学键: 5