N-ethyl-2-{4-[4-(4-methoxyphenyl)butanoyl]piperazin-1-yl}acetamide

• ChemBase编号: 355720
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)CCCc2ccc(cc2)OC)CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)CCCc1ccc(cc1)OC
• InChI: InChI=1S/C19H29N3O3/c1-3-20-18(23)15-21-11-13-22(14-12-21)19(24)6-4-5-16-7-9-17(25-2)10-8-16/h7-10H,3-6,11-15H2,1-2H3,(H,20,23)
• InChIKey: JPQIWCUDUBMILX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[4-(4-methoxyphenyl)butanoyl]piperazin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{4-[4-(4-methoxyphenyl)butanoyl]piperazin-1-yl}acetamide
• 别名: N-ethyl-2-{4-[4-(4-methoxyphenyl)butanoyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.627444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.69370484
• LogD (pH = 7.4): 1.0736952
• Log P: 1.081514
• 摩尔折射率: 98.2486 cm^3
• 极化性: 38.16026 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.41
• LOG S: -3.79
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8