1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 648275
• 分子式: C19H26F3N3O
• 平均质量: 369.4244496
• 单一同位素质量: 369.20279713
• SMILES: C(c1cc(CC(=O)N2CCN(C3CCN(CC3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H26F3N3O/c1-23-7-5-17(6-8-23)24-9-11-25(12-10-24)18(26)14-15-3-2-4-16(13-15)19(20,21)22/h2-4,13,17H,5-12,14H2,1H3
• InChIKey: WFAWFXJKEKNNPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
• 别名: 1-(1-methylpiperidin-4-yl)-4-{[3-(trifluoromethyl)phenyl]acetyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9859934
• LogD (pH = 7.4): 0.25719985
• Log P: 2.003178
• 摩尔折射率: 96.4561 cm^3
• 极化性: 36.229103 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.03
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4