3-{4-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}propanamide

• ChemBase编号: 360703
• 分子式: C14H19F3N4O
• 平均质量: 316.3220696
• 单一同位素质量: 316.15109591
• SMILES: c1(N2CCN(CCC(=O)N)CC2)nc(cc(C(F)(F)F)c1)C
• Canonical SMILES: NC(=O)CCN1CCN(CC1)c1nc(C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C14H19F3N4O/c1-10-8-11(14(15,16)17)9-13(19-10)21-6-4-20(5-7-21)3-2-12(18)22/h8-9H,2-7H2,1H3,(H2,18,22)
• InChIKey: FCWGNPJFVRCWKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}propanamide
• IUPAC传统名: 3-{4-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}propanamide
• 别名: 3-{4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.922983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3461292
• LogD (pH = 7.4): 0.71339476
• Log P: 1.2224665
• 摩尔折射率: 77.8647 cm^3
• 极化性: 28.39164 Å^3
• 极化表面积: 62.46 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: 1
• Log P: 1.14
• LOG S: -2.48
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4