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

• ChemBase编号: 480797
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: N1(C(=O)c2cc(OC3CCN(CC3)C(C)C)c(cc2)OC)Cc2c(n[nH]c2)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C22H30N4O3/c1-15(2)25-9-6-18(7-10-25)29-21-12-16(4-5-20(21)28-3)22(27)26-11-8-19-17(14-26)13-23-24-19/h4-5,12-13,15,18H,6-11,14H2,1-3H3,(H,23,24)
• InChIKey: KVBFPYXGZLCGDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxy-5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenoxy)-1-(propan-2-yl)piperidine
• IUPAC传统名: 1-isopropyl-4-(2-methoxy-5-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenoxy)piperidine
• 别名: 5-{3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzoyl}-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.643567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3208375
• LogD (pH = 7.4): 0.2950731
• Log P: 1.8544538
• 摩尔折射率: 113.5065 cm^3
• 极化性: 43.084366 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.39
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 5