N-ethyl-2-{4-[8-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl}acetamide

• ChemBase编号: 318215
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: c1(C(F)(F)F)c2c(c(N3CCN(CC(=O)NCC)CC3)ccn2)ccc1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)c1ccnc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O/c1-2-22-16(26)12-24-8-10-25(11-9-24)15-6-7-23-17-13(15)4-3-5-14(17)18(19,20)21/h3-7H,2,8-12H2,1H3,(H,22,26)
• InChIKey: VBWXAUQULWJHHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[8-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{4-[8-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl}acetamide
• 别名: N-ethyl-2-{4-[8-(trifluoromethyl)-4-quinolinyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.492249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30224767
• LogD (pH = 7.4): 2.1027696
• Log P: 2.2154372
• 摩尔折射率: 93.9838 cm^3
• 极化性: 35.796307 Å^3
• 极化表面积: 48.47 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: 2.72
• LOG S: -4.19
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5