4-(1H-imidazol-1-ylmethyl)-1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-ol

• ChemBase编号: 426101
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1cn(cc1)CC1(CCN(Cc2cnc(cc2)OC)CC1)O
• Canonical SMILES: COc1ccc(cn1)CN1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C16H22N4O2/c1-22-15-3-2-14(10-18-15)11-19-7-4-16(21,5-8-19)12-20-9-6-17-13-20/h2-3,6,9-10,13,21H,4-5,7-8,11-12H2,1H3
• InChIKey: NSIWOEWBXIDEAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.253276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.313746
• LogD (pH = 7.4): -0.2811853
• Log P: 0.28251165
• 摩尔折射率: 84.7749 cm^3
• 极化性: 32.58858 Å^3
• 极化表面积: 63.41 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: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -0.29
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5