1-{[4-(butan-2-yloxy)-3-methoxyphenyl]methyl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 818484
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: n1cn(cc1)CC1(CCN(Cc2cc(c(OC(CC)C)cc2)OC)CC1)O
• Canonical SMILES: CCC(Oc1ccc(cc1OC)CN1CCC(CC1)(O)Cn1cncc1)C
• InChI: InChI=1S/C21H31N3O3/c1-4-17(2)27-19-6-5-18(13-20(19)26-3)14-23-10-7-21(25,8-11-23)15-24-12-9-22-16-24/h5-6,9,12-13,16-17,25H,4,7-8,10-11,14-15H2,1-3H3
• InChIKey: YQQKAWLNXYAWHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(butan-2-yloxy)-3-methoxyphenyl]methyl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-{[3-methoxy-4-(sec-butoxy)phenyl]methyl}piperidin-4-ol
• 别名: 1-(4-sec-butoxy-3-methoxybenzyl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.253277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7592825
• LogD (pH = 7.4): 1.323938
• Log P: 2.0439606
• 摩尔折射率: 106.7729 cm^3
• 极化性: 41.521233 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.64
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 8