N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(cyclohex-1-en-1-yl)acetamide

• ChemBase编号: 677899
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNC(=O)CC2=CCCCC2)cccn1
• Canonical SMILES: O=C(CC1=CCCCC1)NCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H28N4O2/c1-16(25)23-10-12-24(13-11-23)20-18(8-5-9-21-20)15-22-19(26)14-17-6-3-2-4-7-17/h5-6,8-9H,2-4,7,10-15H2,1H3,(H,22,26)
• InChIKey: IDJCDTAKEJAGFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(cyclohex-1-en-1-yl)acetamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(cyclohex-1-en-1-yl)acetamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}-2-(1-cyclohexen-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.481423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.69344205
• LogD (pH = 7.4): 1.3502101
• Log P: 1.373228
• 摩尔折射率: 103.509 cm^3
• 极化性: 38.909542 Å^3
• 极化表面积: 65.54 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: 0.35
• LOG S: -3.6
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5