5-[(4-ethoxypiperidin-1-yl)methyl]-2-(4-methoxyphenyl)pyrimidine

• ChemBase编号: 755172
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(ncc(CN2CCC(CC2)OCC)cn1)c1ccc(cc1)OC
• Canonical SMILES: CCOC1CCN(CC1)Cc1cnc(nc1)c1ccc(cc1)OC
• InChI: InChI=1S/C19H25N3O2/c1-3-24-18-8-10-22(11-9-18)14-15-12-20-19(21-13-15)16-4-6-17(23-2)7-5-16/h4-7,12-13,18H,3,8-11,14H2,1-2H3
• InChIKey: HFQIYKQKUNIQLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-ethoxypiperidin-1-yl)methyl]-2-(4-methoxyphenyl)pyrimidine
• IUPAC传统名: 5-[(4-ethoxypiperidin-1-yl)methyl]-2-(4-methoxyphenyl)pyrimidine
• 别名: 5-[(4-ethoxypiperidin-1-yl)methyl]-2-(4-methoxyphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.19864383
• LogD (pH = 7.4): 1.5888127
• Log P: 2.397973
• 摩尔折射率: 106.3634 cm^3
• 极化性: 37.55579 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: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -2.92
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6