3-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one

• ChemBase编号: 640379
• 分子式: C23H43N3O
• 平均质量: 377.60702
• 单一同位素质量: 377.34061301
• SMILES: N1(C(=O)CCC2CCN(CC(CCC=C(C)C)C)CC2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)CC(CCC=C(C)C)C
• InChI: InChI=1S/C23H43N3O/c1-5-24-15-17-26(18-16-24)23(27)10-9-22-11-13-25(14-12-22)19-21(4)8-6-7-20(2)3/h7,21-22H,5-6,8-19H2,1-4H3
• InChIKey: RAHQZNHHLMRGDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
• 别名: 1-{3-[1-(2,6-dimethyl-5-hepten-1-yl)-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): -1.665769
• LogD (pH = 7.4): 0.5211999
• Log P: 3.6448047
• 摩尔折射率: 117.5072 cm^3
• 极化性: 45.68108 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 4.8
• LOG S: -2.79
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8