2-[4-(oxolane-2-carbonyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase编号: 390232
• 分子式: C16H21F3N4O2
• 平均质量: 358.3587496
• 单一同位素质量: 358.16166059
• SMILES: c1(N2CCN(C(=O)C3OCCC3)CC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: O=C(N1CCN(CC1)c1nccc(n1)CCC(F)(F)F)C1CCCO1
• InChI: InChI=1S/C16H21F3N4O2/c17-16(18,19)5-3-12-4-6-20-15(21-12)23-9-7-22(8-10-23)14(24)13-2-1-11-25-13/h4,6,13H,1-3,5,7-11H2
• InChIKey: HINLARPPVFYDHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC传统名: 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• 别名: 2-[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 19.929197
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8111873
• LogD (pH = 7.4): 1.8207246
• Log P: 1.8208477
• 摩尔折射率: 85.7606 cm^3
• 极化性: 31.57421 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.73
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4