6-({4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]piperidin-4-yl}oxy)quinoline

• ChemBase编号: 349556
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)C2(Oc3cc4c(nccc4)cc3)CCNCC2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(C1(CCNCC1)Oc1ccc2c(c1)cccn2)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C21H25N3O2/c25-20(24-14-15-3-4-17(24)12-15)21(7-10-22-11-8-21)26-18-5-6-19-16(13-18)2-1-9-23-19/h1-2,5-6,9,13,15,17,22H,3-4,7-8,10-12,14H2/t15-,17-/m0/s1
• InChIKey: FNXRUVHVMUSHRU-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 6-({4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]piperidin-4-yl}oxy)quinoline
• IUPAC传统名: 6-({4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]piperidin-4-yl}oxy)quinoline
• 别名: 6-({4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]piperidin-4-yl}oxy)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4728914
• LogD (pH = 7.4): -0.41196772
• Log P: 1.7651005
• 摩尔折射率: 98.8911 cm^3
• 极化性: 40.273872 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.21
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3