3-[3-(3-oxopiperazin-1-yl)propyl]-1-{4-[2-(pyridin-2-yl)ethyl]phenyl}urea

• ChemBase编号: 561001
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C(=O)(Nc1ccc(CCc2ncccc2)cc1)NCCCN1CC(=O)NCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)CCc1ccccn1)NCCCN1CCNC(=O)C1
• InChI: InChI=1S/C21H27N5O2/c27-20-16-26(15-13-23-20)14-3-12-24-21(28)25-19-9-6-17(7-10-19)5-8-18-4-1-2-11-22-18/h1-2,4,6-7,9-11H,3,5,8,12-16H2,(H,23,27)(H2,24,25,28)
• InChIKey: BAJCXOKWKHOFTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-oxopiperazin-1-yl)propyl]-1-{4-[2-(pyridin-2-yl)ethyl]phenyl}urea
• IUPAC传统名: 3-[3-(3-oxopiperazin-1-yl)propyl]-1-{4-[2-(pyridin-2-yl)ethyl]phenyl}urea
• 别名: N-[3-(3-oxopiperazin-1-yl)propyl]-N'-[4-(2-pyridin-2-ylethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.710777
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.046467792
• LogD (pH = 7.4): 1.0598723
• Log P: 1.095489
• 摩尔折射率: 109.9709 cm^3
• 极化性: 41.623783 Å^3
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.61
• LOG S: -1.2
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 8