4-oxo-4-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)butanamide

• ChemBase编号: 576563
• 分子式: C20H27F3N4O2
• 平均质量: 412.4491896
• 单一同位素质量: 412.20861078
• SMILES: N1(C(=O)CCC(=O)N)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: NC(=O)CCC(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H27F3N4O2/c21-20(22,23)15-3-1-4-16(13-15)25-9-11-26(12-10-25)17-5-2-8-27(14-17)19(29)7-6-18(24)28/h1,3-4,13,17H,2,5-12,14H2,(H2,24,28)
• InChIKey: REXQKOBCMSFUKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-4-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)butanamide
• IUPAC传统名: 4-oxo-4-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)butanamide
• 别名: 4-oxo-4-(3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1-piperidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 16.28984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.588111
• LogD (pH = 7.4): 1.0989469
• Log P: 1.5352813
• 摩尔折射率: 104.7274 cm^3
• 极化性: 38.99484 Å^3
• 极化表面积: 69.88 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: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.66
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 5