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

• ChemBase编号: 496066
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)n1cncc1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H22N4O2/c26-21(18-5-7-19(8-6-18)25-12-10-23-16-25)24-11-2-4-20(14-24)27-15-17-3-1-9-22-13-17/h1,3,5-10,12-13,16,20H,2,4,11,14-15H2
• InChIKey: CDTHPNRRAPEKCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.424306
• LogD (pH = 7.4): 1.9264183
• Log P: 1.9597925
• 摩尔折射率: 113.5886 cm^3
• 极化性: 39.948017 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 0.87
• LOG S: -1.29
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5