4-(methoxymethyl)-6-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidine

• ChemBase编号: 828570
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(N2CCC(CC2)OCc2ncccc2)cc(ncn1)COC
• Canonical SMILES: COCc1ncnc(c1)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C17H22N4O2/c1-22-11-15-10-17(20-13-19-15)21-8-5-16(6-9-21)23-12-14-4-2-3-7-18-14/h2-4,7,10,13,16H,5-6,8-9,11-12H2,1H3
• InChIKey: JYLRTNBPMYBUJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methoxymethyl)-6-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4-(methoxymethyl)-6-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidine
• 别名: 4-(methoxymethyl)-6-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2381474
• LogD (pH = 7.4): 1.2586789
• Log P: 1.2589442
• 摩尔折射率: 88.9183 cm^3
• 极化性: 33.754383 Å^3
• 极化表面积: 60.37 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: 0.49
• LOG S: -1.0
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 6