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

• ChemBase编号: 522515
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(C(=O)CC[C@H]2[C@@H]3N(CCC2)CCCC3)CCC(Cn2cncc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1cncc1)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H34N4O/c26-21(7-6-19-4-3-12-24-11-2-1-5-20(19)24)25-13-8-18(9-14-25)16-23-15-10-22-17-23/h10,15,17-20H,1-9,11-14,16H2/t19-,20+/m0/s1
• InChIKey: QHHAYUBBYBSPNH-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one
• 别名: (1S,9aR)-1-{3-[4-(1H-imidazol-1-ylmethyl)-1-piperidinyl]-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): -2.039792
• LogD (pH = 7.4): -0.36836705
• Log P: 1.900636
• 摩尔折射率: 105.0874 cm^3
• 极化性: 40.75858 Å^3
• 极化表面积: 41.37 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: 2.48
• LOG S: -3.93
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5