3-[({1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase编号: 512701
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H22N4O2/c26-21(18-5-3-17(4-6-18)20-7-11-23-24-20)25-12-8-19(9-13-25)27-15-16-2-1-10-22-14-16/h1-7,10-11,14,19H,8-9,12-13,15H2,(H,23,24)
• InChIKey: SFOMTMYBAHCGAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.759283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.016187
• LogD (pH = 7.4): 2.0756574
• Log P: 2.0764847
• 摩尔折射率: 104.3126 cm^3
• 极化性: 40.62233 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -1.46
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5