4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]benzamide

• ChemBase编号: 437449
• 分子式: C21H23F3N2O5
• 平均质量: 440.4129296
• 单一同位素质量: 440.15590651
• SMILES: C(NC(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1)(C(F)(F)F)c1occc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NC(C(F)(F)F)c1ccco1
• InChI: InChI=1S/C21H23F3N2O5/c1-29-13-18(27)26-10-8-16(9-11-26)31-15-6-4-14(5-7-15)20(28)25-19(21(22,23)24)17-3-2-12-30-17/h2-7,12,16,19H,8-11,13H2,1H3,(H,25,28)
• InChIKey: XDFJVVDYGKUEBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]benzamide
• IUPAC传统名: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]benzamide
• 别名: 4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}-N-[2,2,2-trifluoro-1-(2-furyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.023168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7689375
• LogD (pH = 7.4): 1.7600096
• Log P: 1.7690529
• 摩尔折射率: 104.7958 cm^3
• 极化性: 39.322296 Å^3
• 极化表面积: 81.01 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: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -4.43
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 6