4-{1-[(6-methoxypyridin-3-yl)methyl]piperidin-3-yl}pyrimidine

• ChemBase编号: 378815
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: N1(CC(c2ncncc2)CCC1)Cc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)CN1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C16H20N4O/c1-21-16-5-4-13(9-18-16)10-20-8-2-3-14(11-20)15-6-7-17-12-19-15/h4-7,9,12,14H,2-3,8,10-11H2,1H3
• InChIKey: TXNRQQGXVPXORQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(6-methoxypyridin-3-yl)methyl]piperidin-3-yl}pyrimidine
• IUPAC传统名: 4-{1-[(6-methoxypyridin-3-yl)methyl]piperidin-3-yl}pyrimidine
• 别名: 4-{1-[(6-methoxypyridin-3-yl)methyl]piperidin-3-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.70358473
• LogD (pH = 7.4): 1.0610207
• Log P: 1.7672259
• 摩尔折射率: 82.1185 cm^3
• 极化性: 31.519394 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.81
• LOG S: -0.96
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4