N-ethyl-2-[4-(2-methyl-3-phenylcycloprop-2-ene-1-carbonyl)piperazin-1-yl]acetamide

• ChemBase编号: 790602
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C1(=C(C1C(=O)N1CCN(CC(=O)NCC)CC1)C)c1ccccc1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)C1C(=C1C)c1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-3-20-16(23)13-21-9-11-22(12-10-21)19(24)18-14(2)17(18)15-7-5-4-6-8-15/h4-8,18H,3,9-13H2,1-2H3,(H,20,23)
• InChIKey: DDWBIWVVACXTLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[4-(2-methyl-3-phenylcycloprop-2-ene-1-carbonyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-ethyl-2-[4-(2-methyl-3-phenylcycloprop-2-ene-1-carbonyl)piperazin-1-yl]acetamide
• 别名: N-ethyl-2-{4-[(2-methyl-3-phenyl-2-cyclopropen-1-yl)carbonyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.395983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31760377
• LogD (pH = 7.4): 0.6853984
• Log P: 0.6928425
• 摩尔折射率: 95.0363 cm^3
• 极化性: 36.58369 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.52
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5