4-{1-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1H-imidazol-2-yl}pyridine

• ChemBase编号: 702281
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1(c(ncc1)c1ccncc1)C1CCN(CC1)CC1OCCC1
• Canonical SMILES: C1COC(C1)CN1CCC(CC1)n1ccnc1c1ccncc1
• InChI: InChI=1S/C18H24N4O/c1-2-17(23-13-1)14-21-10-5-16(6-11-21)22-12-9-20-18(22)15-3-7-19-8-4-15/h3-4,7-9,12,16-17H,1-2,5-6,10-11,13-14H2
• InChIKey: JOCSWIKZWOQYNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1H-imidazol-2-yl}pyridine
• IUPAC传统名: 4-{1-[1-(oxolan-2-ylmethyl)piperidin-4-yl]imidazol-2-yl}pyridine
• 别名: 4-{1-[1-(tetrahydrofuran-2-ylmethyl)piperidin-4-yl]-1H-imidazol-2-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.390106
• LogD (pH = 7.4): -0.4903201
• Log P: 1.3309449
• 摩尔折射率: 100.56 cm^3
• 极化性: 35.610786 Å^3
• 极化表面积: 43.18 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: 0.84
• LOG S: -1.19
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4