3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-[4-(pyridin-4-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 738561
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: N1(C(=O)CC[C@H]2[C@@H]3N(CCC2)CCCC3)CCN(c2ccncc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccncc1)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H32N4O/c26-21(7-6-18-4-3-13-24-12-2-1-5-20(18)24)25-16-14-23(15-17-25)19-8-10-22-11-9-19/h8-11,18,20H,1-7,12-17H2/t18-,20+/m0/s1
• InChIKey: JFZZPOQFVZJYSR-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-[4-(pyridin-4-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-[4-(pyridin-4-yl)piperazin-1-yl]propan-1-one
• 别名: (1S,9aR)-1-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3452163
• LogD (pH = 7.4): -0.9896879
• Log P: 2.045514
• 摩尔折射率: 105.2886 cm^3
• 极化性: 40.579514 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.81
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4