4-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}-2-(trifluoromethyl)morpholine

• ChemBase编号: 750770
• 分子式: C17H23F3N2O3
• 平均质量: 360.3713296
• 单一同位素质量: 360.16607727
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)oc(cc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1ccc(o1)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C17H23F3N2O3/c1-12-4-6-21(7-5-12)10-13-2-3-14(25-13)16(23)22-8-9-24-15(11-22)17(18,19)20/h2-3,12,15H,4-11H2,1H3
• InChIKey: OKJGUXPHWNODNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}-2-(trifluoromethyl)morpholine
• 别名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-2-furoyl}-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.29858068
• LogD (pH = 7.4): 1.4601895
• Log P: 2.1266308
• 摩尔折射率: 86.6263 cm^3
• 极化性: 32.28578 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.54
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4