2-[1-(1-methylpiperidin-4-yl)-4-[6-(trifluoromethyl)pyridin-2-yl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 657365
• 分子式: C18H27F3N4O
• 平均质量: 372.4283896
• 单一同位素质量: 372.21369616
• SMILES: N1(C(CN(c2nc(C(F)(F)F)ccc2)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C18H27F3N4O/c1-23-8-5-14(6-9-23)25-11-10-24(13-15(25)7-12-26)17-4-2-3-16(22-17)18(19,20)21/h2-4,14-15,26H,5-13H2,1H3
• InChIKey: JMRZGEHGJUHOPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-methylpiperidin-4-yl)-4-[6-(trifluoromethyl)pyridin-2-yl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(1-methylpiperidin-4-yl)-4-[6-(trifluoromethyl)pyridin-2-yl]piperazin-2-yl]ethanol
• 别名: 2-{1-(1-methyl-4-piperidinyl)-4-[6-(trifluoromethyl)-2-pyridinyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4242592
• LogD (pH = 7.4): 0.1931663
• Log P: 2.025324
• 摩尔折射率: 96.574 cm^3
• 极化性: 35.930798 Å^3
• 极化表面积: 42.84 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.15
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5