4-(1H-pyrazol-4-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]butan-1-one

• ChemBase编号: 480754
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H24N4O2/c23-18(5-1-3-15-12-20-21-13-15)22-9-6-17(7-10-22)24-14-16-4-2-8-19-11-16/h2,4,8,11-13,17H,1,3,5-7,9-10,14H2,(H,20,21)
• InChIKey: MPKOJVKEURRFBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-4-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(1H-pyrazol-4-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]butan-1-one
• 别名: 3-[({1-[4-(1H-pyrazol-4-yl)butanoyl]-4-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8524187
• LogD (pH = 7.4): 0.9118845
• Log P: 0.91271174
• 摩尔折射率: 92.8018 cm^3
• 极化性: 35.418056 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.31
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7