2-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 626844
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(C(=O)N2CCC(N3Cc4c(CC3)cccc4)CC2)c2n(nc1)CCCC2
• Canonical SMILES: O=C(c1cnn2c1CCCC2)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4O/c27-22(20-15-23-26-11-4-3-7-21(20)26)24-13-9-19(10-14-24)25-12-8-17-5-1-2-6-18(17)16-25/h1-2,5-6,15,19H,3-4,7-14,16H2
• InChIKey: BRIAEWCYZOXHRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)-4-piperidinyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.94927055
• LogD (pH = 7.4): 0.6983863
• Log P: 2.1833856
• 摩尔折射率: 119.7496 cm^3
• 极化性: 40.766605 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.75
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2