N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-4-(trifluoromethyl)benzamide

• ChemBase编号: 670954
• 分子式: C18H22F3N3O3
• 平均质量: 385.3807896
• 单一同位素质量: 385.16132624
• SMILES: C(=O)(N1CCC(NC(=O)c2ccc(C(F)(F)F)cc2)CC1)N1CCOCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)NC1CCN(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H22F3N3O3/c19-18(20,21)14-3-1-13(2-4-14)16(25)22-15-5-7-23(8-6-15)17(26)24-9-11-27-12-10-24/h1-4,15H,5-12H2,(H,22,25)
• InChIKey: KSPDFPMRDNFAKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-4-(trifluoromethyl)benzamide
• 别名: N-[1-(morpholin-4-ylcarbonyl)piperidin-4-yl]-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.84511
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0744169
• LogD (pH = 7.4): 1.0744172
• Log P: 1.0744172
• 摩尔折射率: 93.2737 cm^3
• 极化性: 34.39113 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.5
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3