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

• ChemBase编号: 327953
• 分子式: C16H20F3N5O
• 平均质量: 355.3581096
• 单一同位素质量: 355.16199495
• SMILES: c1(N2CCC(Cc3nc(on3)C)CC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C16H20F3N5O/c1-11-21-14(23-25-11)10-12-4-8-24(9-5-12)15-20-7-3-13(22-15)2-6-16(17,18)19/h3,7,12H,2,4-6,8-10H2,1H3
• InChIKey: VRFCKJFHVVDGNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC传统名: 2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-4-(3,3,3-trifluoropropyl)pyrimidine
• 别名: 2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-4-(3,3,3-trifluoropropyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.134932
• LogD (pH = 7.4): 3.1450005
• Log P: 3.1451306
• 摩尔折射率: 87.7521 cm^3
• 极化性: 31.256903 Å^3
• 极化表面积: 67.94 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: 2.42
• LOG S: -3.86
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5