6-({4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]piperidin-4-yl}oxy)quinoline

• ChemBase编号: 695538
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)C2(Oc3cc4c(nccc4)cc3)CCNCC2)C[C@@H]2N[C@H](C1)CC2
• Canonical SMILES: O=C(C1(CCNCC1)Oc1ccc2c(c1)cccn2)N1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C21H26N4O2/c26-20(25-13-16-3-4-17(14-25)24-16)21(7-10-22-11-8-21)27-18-5-6-19-15(12-18)2-1-9-23-19/h1-2,5-6,9,12,16-17,22,24H,3-4,7-8,10-11,13-14H2/t16-,17+
• InChIKey: NXNQDUUEEVUZDW-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 6-({4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]piperidin-4-yl}oxy)quinoline
• IUPAC传统名: 6-({4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]piperidin-4-yl}oxy)quinoline
• 别名: 6-({4-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-3-ylcarbonyl]piperidin-4-yl}oxy)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.491889
• LogD (pH = 7.4): -3.580815
• Log P: 0.9529306
• 摩尔折射率: 101.9757 cm^3
• 极化性: 41.798347 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.11
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 3