2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-4-(trifluoromethyl)pyrimidine

• ChemBase编号: 778179
• 分子式: C15H18F3N5
• 平均质量: 325.3321296
• 单一同位素质量: 325.15143026
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: FC(c1ccnc(n1)N1CCC(CC1)CCn1cccn1)(F)F
• InChI: InChI=1S/C15H18F3N5/c16-15(17,18)13-2-7-19-14(21-13)22-9-3-12(4-10-22)5-11-23-8-1-6-20-23/h1-2,6-8,12H,3-5,9-11H2
• InChIKey: JTIVTQUOCNOYEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-4-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}-4-(trifluoromethyl)pyrimidine
• 别名: 2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-4-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.164581
• LogD (pH = 7.4): 3.1652143
• Log P: 3.1652224
• 摩尔折射率: 92.619 cm^3
• 极化性: 29.311447 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.97
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5