1-[1-(morpholine-4-carbonyl)piperidin-4-yl]-3-(2,3,5-trifluorophenyl)urea

• ChemBase编号: 707365
• 分子式: C17H21F3N4O3
• 平均质量: 386.3688496
• 单一同位素质量: 386.15657521
• SMILES: C(=O)(N1CCC(NC(=O)Nc2c(c(cc(c2)F)F)F)CC1)N1CCOCC1
• Canonical SMILES: O=C(Nc1cc(F)cc(c1F)F)NC1CCN(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H21F3N4O3/c18-11-9-13(19)15(20)14(10-11)22-16(25)21-12-1-3-23(4-2-12)17(26)24-5-7-27-8-6-24/h9-10,12H,1-8H2,(H2,21,22,25)
• InChIKey: PYIQPIWMLWBUHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(morpholine-4-carbonyl)piperidin-4-yl]-3-(2,3,5-trifluorophenyl)urea
• IUPAC传统名: 1-[1-(morpholine-4-carbonyl)piperidin-4-yl]-3-(2,3,5-trifluorophenyl)urea
• 别名: N-[1-(morpholin-4-ylcarbonyl)piperidin-4-yl]-N'-(2,3,5-trifluorophenyl)urea

理论计算性质

JChem

• Acid pKa: 11.069805
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.67819786
• LogD (pH = 7.4): 0.6781109
• Log P: 0.6781991
• 摩尔折射率: 92.4105 cm^3
• 极化性: 33.854324 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.71
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2