N-(furan-2-ylmethyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carboxamide

• ChemBase编号: 794190
• 分子式: C20H23F3N2O2
• 平均质量: 380.4040296
• 单一同位素质量: 380.17116265
• SMILES: C(=O)(N1CC(CCc2c(C(F)(F)F)cccc2)CCC1)NCc1occc1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C(F)(F)F)NCc1ccco1
• InChI: InChI=1S/C20H23F3N2O2/c21-20(22,23)18-8-2-1-6-16(18)10-9-15-5-3-11-25(14-15)19(26)24-13-17-7-4-12-27-17/h1-2,4,6-8,12,15H,3,5,9-11,13-14H2,(H,24,26)
• InChIKey: CTMSHXSNPCEHCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carboxamide
• 别名: N-(2-furylmethyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.302397
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.2080426
• LogD (pH = 7.4): 4.208042
• Log P: 4.2080426
• 摩尔折射率: 96.7205 cm^3
• 极化性: 35.964733 Å^3
• 极化表面积: 45.48 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: 2
• 质子供体: 1
• Log P: 4.45
• LOG S: -5.77
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6