1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-{[3-(trifluoromethoxy)phenyl]methyl}piperidin-4-amine

• ChemBase编号: 321463
• 分子式: C26H33F3N4O2
• 平均质量: 490.5610296
• 单一同位素质量: 490.25556098
• SMILES: C(=O)(N1CCN(CC1)CC)c1ccc(N2CCC(NCc3cc(OC(F)(F)F)ccc3)CC2)cc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C26H33F3N4O2/c1-2-31-14-16-33(17-15-31)25(34)21-6-8-23(9-7-21)32-12-10-22(11-13-32)30-19-20-4-3-5-24(18-20)35-26(27,28)29/h3-9,18,22,30H,2,10-17,19H2,1H3
• InChIKey: ZMKJBECUSUNYGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-{[3-(trifluoromethoxy)phenyl]methyl}piperidin-4-amine
• IUPAC传统名: 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-{[3-(trifluoromethoxy)phenyl]methyl}piperidin-4-amine
• 别名: 1-{4-[(4-ethyl-1-piperazinyl)carbonyl]phenyl}-N-[3-(trifluoromethoxy)benzyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.48376226
• LogD (pH = 7.4): 2.063592
• Log P: 4.3825526
• 摩尔折射率: 127.9964 cm^3
• 极化性: 49.258125 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.75
• LOG S: -5.19
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6