3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 839263
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)CC[C@H]2[C@@H]3N(CCC2)CCCC3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H34N4O/c1-23-16-11-22-21(23)18-9-14-25(15-10-18)20(26)8-7-17-5-4-13-24-12-3-2-6-19(17)24/h11,16-19H,2-10,12-15H2,1H3/t17-,19+/m0/s1
• InChIKey: IUMJWTGWBCNBQA-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: (1S,9aR)-1-{3-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0807703
• LogD (pH = 7.4): -0.21029359
• Log P: 2.0229197
• 摩尔折射率: 104.9853 cm^3
• 极化性: 40.757156 Å^3
• 极化表面积: 41.37 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: 2.29
• LOG S: -3.77
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4