1-cyclopropanecarbonyl-4-(4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenoxy)piperidine

• ChemBase编号: 686536
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)C4CC4)CC3)cc2)Cc2c(n[nH]c2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCc2c(C1)c[nH]n2)C1CC1
• InChI: InChI=1S/C22H26N4O3/c27-21(15-1-2-15)25-10-7-19(8-11-25)29-18-5-3-16(4-6-18)22(28)26-12-9-20-17(14-26)13-23-24-20/h3-6,13,15,19H,1-2,7-12,14H2,(H,23,24)
• InChIKey: RKOOGCPJYZYLDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-4-(4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenoxy)piperidine
• IUPAC传统名: 1-cyclopropanecarbonyl-4-(4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenoxy)piperidine
• 别名: 5-(4-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}benzoyl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.643558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2453781
• LogD (pH = 7.4): 1.2454318
• Log P: 1.2454327
• 摩尔折射率: 109.5463 cm^3
• 极化性: 41.37652 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 1.1
• LOG S: -3.02
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4