1-(1-methylpiperidine-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 495257
• 分子式: C18H24F3N3O
• 平均质量: 355.3978696
• 单一同位素质量: 355.18714706
• SMILES: C(=O)(N1CCN(c2cc(C(F)(F)F)ccc2)CC1)C1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H24F3N3O/c1-22-8-3-2-7-16(22)17(25)24-11-9-23(10-12-24)15-6-4-5-14(13-15)18(19,20)21/h4-6,13,16H,2-3,7-12H2,1H3
• InChIKey: ALYFNQPIUURHBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidine-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-(1-methylpiperidine-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-[(1-methylpiperidin-2-yl)carbonyl]-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5835959
• LogD (pH = 7.4): 2.339325
• Log P: 2.986973
• 摩尔折射率: 92.0979 cm^3
• 极化性: 34.042713 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.29
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3