2-(4-methoxyphenyl)-5-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}pyrimidine

• ChemBase编号: 494880
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(CC(N2CCCCC2)C1)Cc1cnc(nc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C20H26N4O/c1-25-19-7-5-17(6-8-19)20-21-11-16(12-22-20)13-23-14-18(15-23)24-9-3-2-4-10-24/h5-8,11-12,18H,2-4,9-10,13-15H2,1H3
• InChIKey: FKWPRGMLSYWHDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-5-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(4-methoxyphenyl)-5-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}pyrimidine
• 别名: 2-(4-methoxyphenyl)-5-[(3-piperidin-1-ylazetidin-1-yl)methyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.03883941
• LogD (pH = 7.4): 1.7467341
• Log P: 2.817324
• 摩尔折射率: 111.0016 cm^3
• 极化性: 39.51754 Å^3
• 极化表面积: 41.49 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: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.47
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5