1-(1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)piperidin-4-ol

• ChemBase编号: 419338
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCC(CC1)N1CCC(CC1)O
• InChI: InChI=1S/C21H30N4O2/c1-27-20-4-2-18(3-5-20)25-15-10-22-21(25)16-23-11-6-17(7-12-23)24-13-8-19(26)9-14-24/h2-5,10,15,17,19,26H,6-9,11-14,16H2,1H3
• InChIKey: DEGFKVWTUDCGRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(1-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}piperidin-4-yl)piperidin-4-ol
• 别名: 1'-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.17926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9238138
• LogD (pH = 7.4): -1.3651687
• Log P: 0.938168
• 摩尔折射率: 117.5147 cm^3
• 极化性: 42.404316 Å^3
• 极化表面积: 53.76 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: 0.83
• LOG S: -1.6
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5