2-(morpholin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide

• ChemBase编号: 640391
• 分子式: C18H24F3N3O3
• 平均质量: 387.3966696
• 单一同位素质量: 387.1769763
• SMILES: C(=O)(N1C(CN2CCOCC2)CCCC1)Nc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C18H24F3N3O3/c19-18(20,21)27-16-6-4-14(5-7-16)22-17(25)24-8-2-1-3-15(24)13-23-9-11-26-12-10-23/h4-7,15H,1-3,8-13H2,(H,22,25)
• InChIKey: NBQPJFRUGVZSPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 2-(morpholin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
• 别名: 2-(morpholin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.71569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1475847
• LogD (pH = 7.4): 3.3688521
• Log P: 3.4661517
• 摩尔折射率: 91.3672 cm^3
• 极化性: 35.53679 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.85
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5