2-[1-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 739510
• 分子式: C18H27F3N4O
• 平均质量: 372.4283896
• 单一同位素质量: 372.21369616
• SMILES: c1(N2CC(N(CC2)C2CCN(CC2)C)CCO)c(C(F)(F)F)cccn1
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C18H27F3N4O/c1-23-8-4-14(5-9-23)25-11-10-24(13-15(25)6-12-26)17-16(18(19,20)21)3-2-7-22-17/h2-3,7,14-15,26H,4-6,8-13H2,1H3
• InChIKey: GIBCYFWFVPMNGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-2-yl]ethanol
• 别名: 2-{1-(1-methyl-4-piperidinyl)-4-[3-(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): -2.7303765
• LogD (pH = 7.4): -0.1340155
• Log P: 1.6394738
• 摩尔折射率: 96.946 cm^3
• 极化性: 35.928295 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: 2.59
• LOG S: -3.12
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5