N-[2-(2-methoxyethoxy)phenyl]-3-phenylpiperazine-1-carboxamide

• ChemBase编号: 781700
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N1CC(NCC1)c1ccccc1)Nc1c(OCCOC)cccc1
• Canonical SMILES: COCCOc1ccccc1NC(=O)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C20H25N3O3/c1-25-13-14-26-19-10-6-5-9-17(19)22-20(24)23-12-11-21-18(15-23)16-7-3-2-4-8-16/h2-10,18,21H,11-15H2,1H3,(H,22,24)
• InChIKey: YBEKGAAJLYTJOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyethoxy)phenyl]-3-phenylpiperazine-1-carboxamide
• IUPAC传统名: N-[2-(2-methoxyethoxy)phenyl]-3-phenylpiperazine-1-carboxamide
• 别名: N-[2-(2-methoxyethoxy)phenyl]-3-phenylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.861507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6651108
• LogD (pH = 7.4): 2.1532607
• Log P: 2.3684278
• 摩尔折射率: 101.936 cm^3
• 极化性: 39.14999 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.15
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6