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

• ChemBase编号: 313719
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]ccn1)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H22N4O2/c26-21(19-6-2-1-5-18(19)20-23-10-11-24-20)25-12-7-17(8-13-25)27-15-16-4-3-9-22-14-16/h1-6,9-11,14,17H,7-8,12-13,15H2,(H,23,24)
• InChIKey: GWRIFUQRJGYKIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.354527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0197418
• LogD (pH = 7.4): 1.6257592
• Log P: 1.6455252
• 摩尔折射率: 113.9174 cm^3
• 极化性: 39.946167 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: 0.29
• LOG S: -2.1
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5