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

• ChemBase编号: 715996
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: c1(n(ccn1)C)C1CCN(Cc2c(cc(c(c2)Cl)OC)OC)CC1
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCC(CC1)c1nccn1C)Cl
• InChI: InChI=1S/C18H24ClN3O2/c1-21-9-6-20-18(21)13-4-7-22(8-5-13)12-14-10-15(19)17(24-3)11-16(14)23-2/h6,9-11,13H,4-5,7-8,12H2,1-3H3
• InChIKey: TVMHDNDDKULPAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.12721519
• LogD (pH = 7.4): 2.2666485
• Log P: 2.7013178
• 摩尔折射率: 96.4203 cm^3
• 极化性: 37.185265 Å^3
• 极化表面积: 39.52 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: 0
• Log P: 2.24
• LOG S: -2.66
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5