2-({[1-(1-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]oxy}methyl)pyridine

• ChemBase编号: 537470
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(C(=O)N2CCC(CC2)OCc2ncccc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C(=O)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C16H20N4O2/c1-19-11-8-18-15(19)16(21)20-9-5-14(6-10-20)22-12-13-4-2-3-7-17-13/h2-4,7-8,11,14H,5-6,9-10,12H2,1H3
• InChIKey: YOWKEKAUYOLXCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2936628
• LogD (pH = 7.4): 0.3033236
• Log P: 0.30344784
• 摩尔折射率: 82.6675 cm^3
• 极化性: 31.469522 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.05
• LOG S: -1.36
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4