{1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 567122
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2cnc(cc2)OC)CC1)O
• Canonical SMILES: COc1ccc(cn1)CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C17H24N4O2/c1-20-10-7-18-17(20)16(22)14-5-8-21(9-6-14)12-13-3-4-15(23-2)19-11-13/h3-4,7,10-11,14,16,22H,5-6,8-9,12H2,1-2H3
• InChIKey: ZGWDRSQEOAPWDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: {1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-yl}(1-methylimidazol-2-yl)methanol
• 别名: {1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4515111
• LogD (pH = 7.4): 0.5163314
• Log P: 1.0272187
• 摩尔折射率: 89.2992 cm^3
• 极化性: 34.424484 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: 0.63
• LOG S: -1.04
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5