1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(1H-imidazol-2-yl)piperidine

• ChemBase编号: 479724
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: COc1c(CN2CCC(CC2)c2ncc[nH]2)cc(cc1OC)Cl
• InChI: InChI=1S/C17H22ClN3O2/c1-22-15-10-14(18)9-13(16(15)23-2)11-21-7-3-12(4-8-21)17-19-5-6-20-17/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,19,20)
• InChIKey: GGDPICWHAZOEBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(1H-imidazol-2-yl)piperidine
• 别名: 1-(5-chloro-2,3-dimethoxybenzyl)-4-(1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 13.589821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17734432
• LogD (pH = 7.4): 1.9822624
• Log P: 2.4776416
• 摩尔折射率: 91.5236 cm^3
• 极化性: 35.411076 Å^3
• 极化表面积: 50.38 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.61
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5