2-({1-[(5-chloro-2,4-dimethoxyphenyl)methyl]piperidin-4-yl}oxy)pyrimidine

• ChemBase编号: 709739
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: c1(c(cc(c(c1)Cl)OC)OC)CN1CCC(Oc2ncccn2)CC1
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCC(CC1)Oc1ncccn1)Cl
• InChI: InChI=1S/C18H22ClN3O3/c1-23-16-11-17(24-2)15(19)10-13(16)12-22-8-4-14(5-9-22)25-18-20-6-3-7-21-18/h3,6-7,10-11,14H,4-5,8-9,12H2,1-2H3
• InChIKey: KUURFKMBENVWBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(5-chloro-2,4-dimethoxyphenyl)methyl]piperidin-4-yl}oxy)pyrimidine
• IUPAC传统名: 2-({1-[(5-chloro-2,4-dimethoxyphenyl)methyl]piperidin-4-yl}oxy)pyrimidine
• 别名: 2-{[1-(5-chloro-2,4-dimethoxybenzyl)piperidin-4-yl]oxy}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.324627
• LogD (pH = 7.4): 2.5201976
• Log P: 2.6108315
• 摩尔折射率: 96.9264 cm^3
• 极化性: 37.60193 Å^3
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.06
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 6