2-[({1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase编号: 650568
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C21H22N4O2/c26-21(17-8-6-16(7-9-17)20-10-12-23-24-20)25-13-3-5-19(14-25)27-15-18-4-1-2-11-22-18/h1-2,4,6-12,19H,3,5,13-15H2,(H,23,24)
• InChIKey: RUMJOPJTHKYIMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 2-[({1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 2-[({1-[4-(1H-pyrazol-3-yl)benzoyl]-3-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 14.759206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6070714
• LogD (pH = 7.4): 2.6152542
• Log P: 2.6153595
• 摩尔折射率: 103.5696 cm^3
• 极化性: 40.62346 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: 1.0
• LOG S: -1.4
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5