2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase编号: 429983
• 分子式: C17H20F3N5
• 平均质量: 351.3694096
• 单一同位素质量: 351.16708033
• SMILES: c1(N2CCN(Cc3ncccc3)CC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)N1CCN(CC1)Cc1ccccn1)(F)F
• InChI: InChI=1S/C17H20F3N5/c18-17(19,20)6-4-14-5-8-22-16(23-14)25-11-9-24(10-12-25)13-15-3-1-2-7-21-15/h1-3,5,7-8H,4,6,9-13H2
• InChIKey: HSJZNAYZPKHVKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC传统名: 2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• 别名: 2-[4-(pyridin-2-ylmethyl)piperazin-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): 1.9897637
• LogD (pH = 7.4): 2.7140744
• Log P: 2.7385938
• 摩尔折射率: 89.6832 cm^3
• 极化性: 33.052784 Å^3
• 极化表面积: 45.15 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: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -1.2
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5