4-ethyl-6-[4-(4-methoxyphenoxymethyl)piperidin-1-yl]pyrimidine

• ChemBase编号: 653294
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(N2CCC(CC2)COc2ccc(cc2)OC)cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1CCC(CC1)COc1ccc(cc1)OC
• InChI: InChI=1S/C19H25N3O2/c1-3-16-12-19(21-14-20-16)22-10-8-15(9-11-22)13-24-18-6-4-17(23-2)5-7-18/h4-7,12,14-15H,3,8-11,13H2,1-2H3
• InChIKey: LPKDINPAQBAPIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-[4-(4-methoxyphenoxymethyl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4-ethyl-6-[4-(4-methoxyphenoxymethyl)piperidin-1-yl]pyrimidine
• 别名: 4-ethyl-6-{4-[(4-methoxyphenoxy)methyl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0737245
• LogD (pH = 7.4): 3.5286758
• Log P: 3.5392835
• 摩尔折射率: 95.9482 cm^3
• 极化性: 36.38577 Å^3
• 极化表面积: 47.48 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: 4
• 质子供体: 0
• Log P: 3.67
• LOG S: -4.72
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6