{2-[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl}urea

• ChemBase编号: 405633
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: N1(C(=O)CNC(=O)N)CC(N(Cc2cc(OC)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)C(=O)CNC(=O)N
• InChI: InChI=1S/C17H26N4O4/c1-25-15-4-2-3-13(9-15)11-20-6-7-21(12-14(20)5-8-22)16(23)10-19-17(18)24/h2-4,9,14,22H,5-8,10-12H2,1H3,(H3,18,19,24)
• InChIKey: AUDOJSCPVHFDKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethylurea
• 别名: N-{2-[3-(2-hydroxyethyl)-4-(3-methoxybenzyl)-1-piperazinyl]-2-oxoethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.817326
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5119615
• LogD (pH = 7.4): -1.278783
• Log P: -1.1782187
• 摩尔折射率: 93.6933 cm^3
• 极化性: 36.271835 Å^3
• 极化表面积: 108.13 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: 5
• 质子供体: 3
• Log P: -0.75
• LOG S: -2.42
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 7