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

• ChemBase编号: 471800
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3)CC2)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCc2c(C1)c[nH]n2)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H26N4O4/c1-14(26)24-8-5-16(6-9-24)29-20-4-3-17(28-2)11-18(20)21(27)25-10-7-19-15(13-25)12-22-23-19/h3-4,11-12,16H,5-10,13H2,1-2H3,(H,22,23)
• InChIKey: VYGUGRXYNNQJKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxy-2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(4-methoxy-2-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenoxy)piperidin-1-yl]ethanone
• 别名: 5-{2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-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): 0.30791083
• LogD (pH = 7.4): 0.3079643
• Log P: 0.30796522
• 摩尔折射率: 108.6103 cm^3
• 极化性: 40.965313 Å^3
• 极化表面积: 87.76 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: 1.1
• LOG S: -3.04
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 4