2-{2-[({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}amino)methyl]phenoxy}ethan-1-ol

• ChemBase编号: 720183
• 分子式: C20H24F3N3O2
• 平均质量: 395.4186696
• 单一同位素质量: 395.18206168
• SMILES: C(c1cnc(N2CC(NCc3c(OCCO)cccc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: OCCOc1ccccc1CNC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O2/c21-20(22,23)16-7-8-19(25-13-16)26-9-3-5-17(14-26)24-12-15-4-1-2-6-18(15)28-11-10-27/h1-2,4,6-8,13,17,24,27H,3,5,9-12,14H2
• InChIKey: BHDMUWXRYOOSMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}amino)methyl]phenoxy}ethan-1-ol
• IUPAC传统名: 2-{2-[({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}amino)methyl]phenoxy}ethanol
• 别名: 2-{2-[({1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}amino)methyl]phenoxy}ethanol

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.30584395
• LogD (pH = 7.4): 1.8297665
• Log P: 3.3137841
• 摩尔折射率: 101.9206 cm^3
• 极化性: 38.020443 Å^3
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.46
• LOG S: -4.92
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 7