3-{3-[5-benzoyl-3-(piperidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]propyl}pyridine

• ChemBase编号: 594513
• 分子式: C27H31N5O2
• 平均质量: 457.56734
• 单一同位素质量: 457.24777526
• SMILES: c1(c2c(n(n1)CCCc1cnccc1)CCN(C2)C(=O)c1ccccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CCCc1cccnc1)C(=O)N1CCCCC1)c1ccccc1
• InChI: InChI=1S/C27H31N5O2/c33-26(22-11-3-1-4-12-22)31-18-13-24-23(20-31)25(27(34)30-15-5-2-6-16-30)29-32(24)17-8-10-21-9-7-14-28-19-21/h1,3-4,7,9,11-12,14,19H,2,5-6,8,10,13,15-18,20H2
• InChIKey: FXTPYSCEQFDVBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[5-benzoyl-3-(piperidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]propyl}pyridine
• IUPAC传统名: 3-{3-[5-benzoyl-3-(piperidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]propyl}pyridine
• 别名: 5-benzoyl-3-(1-piperidinylcarbonyl)-1-[3-(3-pyridinyl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6485252
• LogD (pH = 7.4): 2.9234998
• Log P: 2.928999
• 摩尔折射率: 144.1968 cm^3
• 极化性: 49.739098 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -6.0
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6