4-(methoxymethyl)-6-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}pyrimidine

• ChemBase编号: 746048
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n1c(onc1C)CC1CCN(c2cc(ncn2)COC)CC1
• Canonical SMILES: COCc1ncnc(c1)N1CCC(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C15H21N5O2/c1-11-18-15(22-19-11)7-12-3-5-20(6-4-12)14-8-13(9-21-2)16-10-17-14/h8,10,12H,3-7,9H2,1-2H3
• InChIKey: CLRNOGMMSPZCCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methoxymethyl)-6-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-(methoxymethyl)-6-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}pyrimidine
• 别名: 4-(methoxymethyl)-6-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]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): 1.6966966
• LogD (pH = 7.4): 1.7092413
• Log P: 1.7094036
• 摩尔折射率: 84.5618 cm^3
• 极化性: 30.80477 Å^3
• 极化表面积: 77.17 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: 6
• 质子供体: 0
• Log P: 0.16
• LOG S: -2.83
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5