2-[3-(methoxymethyl)piperidin-1-yl]-4-(4-methylphenyl)-5-(pyridin-3-yl)pyrimidine

• ChemBase编号: 745714
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(nc(c(cn1)c1cnccc1)c1ccc(cc1)C)N1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)c1ncc(c(n1)c1ccc(cc1)C)c1cccnc1
• InChI: InChI=1S/C23H26N4O/c1-17-7-9-19(10-8-17)22-21(20-6-3-11-24-13-20)14-25-23(26-22)27-12-4-5-18(15-27)16-28-2/h3,6-11,13-14,18H,4-5,12,15-16H2,1-2H3
• InChIKey: NZSPSLVLKKVBFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(methoxymethyl)piperidin-1-yl]-4-(4-methylphenyl)-5-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 2-[3-(methoxymethyl)piperidin-1-yl]-4-(4-methylphenyl)-5-(pyridin-3-yl)pyrimidine
• 别名: 2-[3-(methoxymethyl)piperidin-1-yl]-4-(4-methylphenyl)-5-pyridin-3-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.232873
• LogD (pH = 7.4): 4.2753863
• Log P: 4.275959
• 摩尔折射率: 113.0763 cm^3
• 极化性: 45.38755 Å^3
• 极化表面积: 51.14 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: 4
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.84
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5