3-(morpholin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 450355
• 分子式: C17H22F3N3O2
• 平均质量: 357.3706896
• 单一同位素质量: 357.16641162
• SMILES: C(=O)(N1CC(N2CCOCC2)CCC1)Nc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCOCC1)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H22F3N3O2/c18-17(19,20)13-3-5-14(6-4-13)21-16(24)23-7-1-2-15(12-23)22-8-10-25-11-9-22/h3-6,15H,1-2,7-12H2,(H,21,24)
• InChIKey: BJSIPTPFYJNVGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(morpholin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-(morpholin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• 别名: 3-(4-morpholinyl)-N-[4-(trifluoromethyl)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.370146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1465632
• LogD (pH = 7.4): 2.3703413
• Log P: 2.46832
• 摩尔折射率: 89.6696 cm^3
• 极化性: 32.959587 Å^3
• 极化表面积: 44.81 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: 2.76
• LOG S: -3.56
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2