2-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)-3,4-dimethoxypyridine

• ChemBase编号: 710866
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(c(ncc1)C1CCN(Cc2c(c(ccn2)OC)OC)CC1)CC1CCC1
• Canonical SMILES: COc1c(nccc1OC)CN1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H30N4O2/c1-26-19-6-9-22-18(20(19)27-2)15-24-11-7-17(8-12-24)21-23-10-13-25(21)14-16-4-3-5-16/h6,9-10,13,16-17H,3-5,7-8,11-12,14-15H2,1-2H3
• InChIKey: VKBUAKBIBCLBFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)-3,4-dimethoxypyridine
• IUPAC传统名: 2-({4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}methyl)-3,4-dimethoxypyridine
• 别名: 2-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}methyl)-3,4-dimethoxypyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.19437745
• LogD (pH = 7.4): 1.9565666
• Log P: 2.1862185
• 摩尔折射率: 105.4794 cm^3
• 极化性: 41.03867 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.93
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7