3-[({[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}amino)methyl]piperidin-3-ol

• ChemBase编号: 503287
• 分子式: C13H19F3N2O2
• 平均质量: 292.2973696
• 单一同位素质量: 292.13986252
• SMILES: c1(c(cc(o1)C)CNCC1(O)CNCCC1)C(F)(F)F
• Canonical SMILES: Cc1oc(c(c1)CNCC1(O)CCCNC1)C(F)(F)F
• InChI: InChI=1S/C13H19F3N2O2/c1-9-5-10(11(20-9)13(14,15)16)6-18-8-12(19)3-2-4-17-7-12/h5,17-19H,2-4,6-8H2,1H3
• InChIKey: QJJWFJCMAXOYTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}amino)methyl]piperidin-3-ol
• IUPAC传统名: 3-[({[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}amino)methyl]piperidin-3-ol
• 别名: 3-[({[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}amino)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.058875
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.7935832
• LogD (pH = 7.4): -1.5575414
• Log P: 1.0040789
• 摩尔折射率: 68.9378 cm^3
• 极化性: 25.970589 Å^3
• 极化表面积: 57.43 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: 3
• Log P: 1.55
• LOG S: -1.65
• 极化表面积: 57.43 Å^2
• 可自由旋转的化学键: 5