2-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)acetamide

• ChemBase编号: 520274
• 分子式: C18H25F3N4O
• 平均质量: 370.4125096
• 单一同位素质量: 370.1980461
• SMILES: C(c1cc(N2CCN(C3CN(CC(=O)N)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: NC(=O)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H25F3N4O/c19-18(20,21)14-3-1-4-15(11-14)24-7-9-25(10-8-24)16-5-2-6-23(12-16)13-17(22)26/h1,3-4,11,16H,2,5-10,12-13H2,(H2,22,26)
• InChIKey: KJMCDXABOGMVRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)acetamide
• IUPAC传统名: 2-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)acetamide
• 别名: 2-(3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.313614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.632801
• LogD (pH = 7.4): 1.1611478
• Log P: 1.9615074
• 摩尔折射率: 95.6475 cm^3
• 极化性: 35.571163 Å^3
• 极化表面积: 52.81 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: 2.04
• LOG S: -3.64
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 5