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

• ChemBase编号: 778152
• 分子式: C20H23ClN4O3
• 平均质量: 402.87462
• 单一同位素质量: 402.1458683
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3)CC2)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCc2c(C1)c[nH]n2)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H23ClN4O3/c1-13(26)24-7-4-16(5-8-24)28-19-3-2-15(21)10-17(19)20(27)25-9-6-18-14(12-25)11-22-23-18/h2-3,10-11,16H,4-9,12H2,1H3,(H,22,23)
• InChIKey: NTACWSCOUVWLAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-chloro-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-chloro-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-chlorobenzoyl}-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): 1.0696268
• LogD (pH = 7.4): 1.0696802
• Log P: 1.0696812
• 摩尔折射率: 106.9519 cm^3
• 极化性: 40.3312 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.31
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3