3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one

• ChemBase编号: 850046
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCN(CC2)CC)CC1)C1CC=CCC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)C1CCC=CC1
• InChI: InChI=1S/C21H35N3O2/c1-2-22-14-16-23(17-15-22)20(25)9-8-18-10-12-24(13-11-18)21(26)19-6-4-3-5-7-19/h3-4,18-19H,2,5-17H2,1H3
• InChIKey: ZXMCDJGHBYHCOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
• 别名: 1-{3-[1-(3-cyclohexen-1-ylcarbonyl)-4-piperidinyl]propanoyl}-4-ethylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.108236335
• LogD (pH = 7.4): 1.4518071
• Log P: 1.7192622
• 摩尔折射率: 106.5504 cm^3
• 极化性: 40.921818 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.63
• LOG S: -1.78
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4