1-(4-ethylpiperazin-1-yl)-3-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)propan-1-one

• ChemBase编号: 363574
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N1(C(=O)CCC2CCN(Cc3c(OCC=C)cccc3)CC2)CCN(CC1)CC
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)CCC(=O)N1CCN(CC1)CC
• InChI: InChI=1S/C24H37N3O2/c1-3-19-29-23-8-6-5-7-22(23)20-26-13-11-21(12-14-26)9-10-24(28)27-17-15-25(4-2)16-18-27/h3,5-8,21H,1,4,9-20H2,2H3
• InChIKey: PIKPMBIJTVCBRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)propan-1-one
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)propan-1-one
• 别名: 1-(3-{1-[2-(allyloxy)benzyl]-4-piperidinyl}propanoyl)-4-ethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8415864
• LogD (pH = 7.4): 1.4114401
• Log P: 3.038839
• 摩尔折射率: 120.1989 cm^3
• 极化性: 46.72659 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.96
• LOG S: -1.76
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8