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

• ChemBase编号: 449364
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)c2cc(c(OC3CCN(CC3)C)cc2)OC)Cc2c(n[nH]c2)CC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C20H26N4O3/c1-23-8-5-16(6-9-23)27-18-4-3-14(11-19(18)26-2)20(25)24-10-7-17-15(13-24)12-21-22-17/h3-4,11-12,16H,5-10,13H2,1-2H3,(H,21,22)
• InChIKey: HPUYEPACNQSSQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.64356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7485594
• LogD (pH = 7.4): 0.011137451
• Log P: 1.0810709
• 摩尔折射率: 104.3391 cm^3
• 极化性: 39.40778 Å^3
• 极化表面积: 70.69 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: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.44
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 4