2-(4-phenylpiperidin-1-yl)-1-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 595408
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c12c(n[nH]c2)CCN(C(=O)CN2CCC(CC2)c2ccccc2)C1
• Canonical SMILES: O=C(N1CCc2c(C1)c[nH]n2)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C19H24N4O/c24-19(23-11-8-18-17(13-23)12-20-21-18)14-22-9-6-16(7-10-22)15-4-2-1-3-5-15/h1-5,12,16H,6-11,13-14H2,(H,20,21)
• InChIKey: FGNLUUSGQZHGMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-phenylpiperidin-1-yl)-1-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-(4-phenylpiperidin-1-yl)-1-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethanone
• 别名: 5-[(4-phenylpiperidin-1-yl)acetyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.64375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.56583846
• LogD (pH = 7.4): 1.1568439
• Log P: 1.6781205
• 摩尔折射率: 95.5057 cm^3
• 极化性: 36.341324 Å^3

Provided by Chembridge

• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.36