5-(1H-imidazol-1-ylmethyl)-2-[4-(3-methylphenoxy)piperidin-1-yl]pyridine

• ChemBase编号: 380238
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: N1(c2ncc(Cn3cncc3)cc2)CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)c1ccc(cn1)Cn1cncc1
• InChI: InChI=1S/C21H24N4O/c1-17-3-2-4-20(13-17)26-19-7-10-25(11-8-19)21-6-5-18(14-23-21)15-24-12-9-22-16-24/h2-6,9,12-14,16,19H,7-8,10-11,15H2,1H3
• InChIKey: ZFVKILWSGLRSMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-1-ylmethyl)-2-[4-(3-methylphenoxy)piperidin-1-yl]pyridine
• IUPAC传统名: 5-(imidazol-1-ylmethyl)-2-[4-(3-methylphenoxy)piperidin-1-yl]pyridine
• 别名: 5-(1H-imidazol-1-ylmethyl)-2-[4-(3-methylphenoxy)-1-piperidinyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0312734
• LogD (pH = 7.4): 3.344036
• Log P: 3.4533865
• 摩尔折射率: 104.1327 cm^3
• 极化性: 39.25531 Å^3
• 极化表面积: 43.18 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.14
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5