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

• ChemBase编号: 571226
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)COC)CC3)cc2)Cc2c(n[nH]c2)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C21H26N4O4/c1-28-14-20(26)24-9-6-18(7-10-24)29-17-4-2-15(3-5-17)21(27)25-11-8-19-16(13-25)12-22-23-19/h2-5,12,18H,6-11,13-14H2,1H3,(H,22,23)
• InChIKey: HYIBSSHUXURDCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[4-(4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[4-(4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenoxy)piperidin-1-yl]ethanone
• 别名: 5-(4-{[1-(methoxyacetyl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29146054
• LogD (pH = 7.4): 0.291514
• Log P: 0.29151493
• 摩尔折射率: 108.6005 cm^3
• 极化性: 40.97914 Å^3
• 极化表面积: 87.76 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: 0.57
• LOG S: -2.59
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 5