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

• ChemBase编号: 754477
• 分子式: C21H29F3N4O2
• 平均质量: 426.4757696
• 单一同位素质量: 426.22426085
• SMILES: N1(C(=O)CCNC(=O)C)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: CC(=O)NCCC(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H29F3N4O2/c1-16(29)25-8-7-20(30)28-9-3-6-19(15-28)27-12-10-26(11-13-27)18-5-2-4-17(14-18)21(22,23)24/h2,4-5,14,19H,3,6-13,15H2,1H3,(H,25,29)
• InChIKey: FJWHWNAMHVJWFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.003056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47430143
• LogD (pH = 7.4): 1.2127565
• Log P: 1.6490906
• 摩尔折射率: 109.5148 cm^3
• 极化性: 40.81631 Å^3
• 极化表面积: 55.89 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: 2.02
• LOG S: -3.28
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5