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

• ChemBase编号: 753049
• 分子式: C19H28F3N3O
• 平均质量: 371.4403296
• 单一同位素质量: 371.21844719
• SMILES: N1(c2cc(C(F)(F)F)ccn2)CC(N(CC2CCCCC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H28F3N3O/c20-19(21,22)16-6-8-23-18(12-16)25-10-9-24(17(14-25)7-11-26)13-15-4-2-1-3-5-15/h6,8,12,15,17,26H,1-5,7,9-11,13-14H2
• InChIKey: UPYXNVHJKWKWRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.92174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54230237
• LogD (pH = 7.4): 2.2929912
• Log P: 3.726951
• 摩尔折射率: 97.2399 cm^3
• 极化性: 36.222054 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.22
• LOG S: -4.5
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6