{2-oxo-2-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethyl}urea

• ChemBase编号: 692976
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1(C(=O)CNC(=O)N)CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C18H27N5O2/c19-18(25)20-13-17(24)23-8-4-7-16(14-23)22-11-9-21(10-12-22)15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2,(H3,19,20,25)
• InChIKey: HJBGNMZMMPEXKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-oxo-2-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethyl}urea
• IUPAC传统名: 2-oxo-2-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethylurea
• 别名: N-{2-oxo-2-[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]ethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.046735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0135832
• LogD (pH = 7.4): -0.2988277
• Log P: 0.20068388
• 摩尔折射率: 97.5184 cm^3
• 极化性: 37.199123 Å^3
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.04
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 4