1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-(1H-imidazol-1-ylmethyl)piperidine

• ChemBase编号: 563793
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: c1(c(cc(c(c1)OCC)OC)Cl)CN1CCC(Cn2cncc2)CC1
• Canonical SMILES: CCOc1cc(CN2CCC(CC2)Cn2cncc2)c(cc1OC)Cl
• InChI: InChI=1S/C19H26ClN3O2/c1-3-25-19-10-16(17(20)11-18(19)24-2)13-22-7-4-15(5-8-22)12-23-9-6-21-14-23/h6,9-11,14-15H,3-5,7-8,12-13H2,1-2H3
• InChIKey: XXCVJEUVJUUTBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-(1H-imidazol-1-ylmethyl)piperidine
• IUPAC传统名: 1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-(imidazol-1-ylmethyl)piperidine
• 别名: 1-(2-chloro-5-ethoxy-4-methoxybenzyl)-4-(1H-imidazol-1-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.40685603
• LogD (pH = 7.4): 2.429546
• Log P: 2.935842
• 摩尔折射率: 101.271 cm^3
• 极化性: 39.088726 Å^3
• 极化表面积: 39.52 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: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.65
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7