(1S,4S)-2-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 575141
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(c2ncc(C(=O)N3CCC(CC3)Oc3cnccc3)cc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccc(nc1)N1C[C@@H]2C[C@@H]1CC2)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C22H26N4O2/c27-22(25-10-7-19(8-11-25)28-20-2-1-9-23-14-20)17-4-6-21(24-13-17)26-15-16-3-5-18(26)12-16/h1-2,4,6,9,13-14,16,18-19H,3,5,7-8,10-12,15H2/t16-,18-/m0/s1
• InChIKey: DCCKLVAQAHYAQL-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-(5-{[4-(3-pyridinyloxy)-1-piperidinyl]carbonyl}-2-pyridinyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8429797
• LogD (pH = 7.4): 1.9901049
• Log P: 1.9921792
• 摩尔折射率: 107.8945 cm^3
• 极化性: 40.8501 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.76
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4