3-(pyrazin-2-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 478905
• 分子式: C20H20F3N3O2
• 平均质量: 391.3869096
• 单一同位素质量: 391.15076156
• SMILES: N1(C(=O)CCc2nccnc2)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F)CCc1cnccn1
• InChI: InChI=1S/C20H20F3N3O2/c21-20(22,23)16-5-1-3-14(11-16)19(28)15-4-2-10-26(13-15)18(27)7-6-17-12-24-8-9-25-17/h1,3,5,8-9,11-12,15H,2,4,6-7,10,13H2
• InChIKey: HUBMBDMXPPNHLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyrazin-2-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(pyrazin-2-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• 别名: {1-[3-(2-pyrazinyl)propanoyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.258911
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9956445
• LogD (pH = 7.4): 1.995649
• Log P: 1.995649
• 摩尔折射率: 96.8633 cm^3
• 极化性: 36.33114 Å^3
• 极化表面积: 63.16 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: 1.98
• LOG S: -4.07
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5