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

• ChemBase编号: 744982
• 分子式: C24H41N3O
• 平均质量: 387.60184
• 单一同位素质量: 387.32496295
• SMILES: N1(C(=O)CCC2CCN(CC3=CC[C@@H](C(=C)C)CC3)CC2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C24H41N3O/c1-4-25-15-17-27(18-16-25)24(28)10-7-21-11-13-26(14-12-21)19-22-5-8-23(9-6-22)20(2)3/h5,21,23H,2,4,6-19H2,1,3H3/t23-/m1/s1
• InChIKey: OJCSNQJMJQYXBI-HSZRJFAPSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)propan-1-one
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)propan-1-one
• 别名: 1-ethyl-4-[3-(1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-4-piperidinyl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.021045
• LogD (pH = 7.4): 0.8025492
• Log P: 3.198406
• 摩尔折射率: 119.9541 cm^3
• 极化性: 46.553436 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.64
• LOG S: -2.91
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6