4-(1-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-1H-imidazol-2-yl)pyridine

• ChemBase编号: 411150
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(n(ccn1)CCCOC1CCN(CC1)C)c1ccncc1
• Canonical SMILES: CN1CCC(CC1)OCCCn1ccnc1c1ccncc1
• InChI: InChI=1S/C17H24N4O/c1-20-11-5-16(6-12-20)22-14-2-10-21-13-9-19-17(21)15-3-7-18-8-4-15/h3-4,7-9,13,16H,2,5-6,10-12,14H2,1H3
• InChIKey: DKUQAAZOFYQYSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-1H-imidazol-2-yl)pyridine
• IUPAC传统名: 4-(1-{3-[(1-methylpiperidin-4-yl)oxy]propyl}imidazol-2-yl)pyridine
• 别名: 4-(1-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-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): -2.8506007
• LogD (pH = 7.4): -0.69660187
• Log P: 0.92534006
• 摩尔折射率: 98.2142 cm^3
• 极化性: 34.499905 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -1.29
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6