methyl 4-{[4-(2-phenylethoxy)phenyl]methyl}piperazine-1-carboxylate

• ChemBase编号: 653262
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)OC)CCN(Cc2ccc(cc2)OCCc2ccccc2)CC1
• Canonical SMILES: COC(=O)N1CCN(CC1)Cc1ccc(cc1)OCCc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-25-21(24)23-14-12-22(13-15-23)17-19-7-9-20(10-8-19)26-16-11-18-5-3-2-4-6-18/h2-10H,11-17H2,1H3
• InChIKey: RWEIEILHTVECGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-(2-phenylethoxy)phenyl]methyl}piperazine-1-carboxylate
• IUPAC传统名: methyl 4-{[4-(2-phenylethoxy)phenyl]methyl}piperazine-1-carboxylate
• 别名: methyl 4-[4-(2-phenylethoxy)benzyl]piperazine-1-carboxylate

理论计算性质

JChem

• 极化性: 39.79072 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3927763
• LogD (pH = 7.4): 3.4080348
• Log P: 3.4634106
• 摩尔折射率: 102.3764 cm^3

Provided by Chembridge

• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.38