2-[4-(pyridin-4-yloxy)piperidin-1-yl]pyrimidine

• ChemBase编号: 514708
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: c1(N2CCC(CC2)Oc2ccncc2)ncccn1
• Canonical SMILES: c1cnc(nc1)N1CCC(CC1)Oc1ccncc1
• InChI: InChI=1S/C14H16N4O/c1-6-16-14(17-7-1)18-10-4-13(5-11-18)19-12-2-8-15-9-3-12/h1-3,6-9,13H,4-5,10-11H2
• InChIKey: JRQRTOIAUCTZOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(pyridin-4-yloxy)piperidin-1-yl]pyrimidine
• IUPAC传统名: 2-[4-(pyridin-4-yloxy)piperidin-1-yl]pyrimidine
• 别名: 2-[4-(pyridin-4-yloxy)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): 0.5486459
• LogD (pH = 7.4): 1.228202
• Log P: 1.2711041
• 摩尔折射率: 72.9242 cm^3
• 极化性: 27.528751 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.05
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 3