3-(morpholin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 712929
• 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)Nc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCOCC1)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H22F3N3O2/c18-17(19,20)14-5-1-2-6-15(14)21-16(24)23-7-3-4-13(12-23)22-8-10-25-11-9-22/h1-2,5-6,13H,3-4,7-12H2,(H,21,24)
• InChIKey: VJUHIMBSSZSBTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(morpholin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-(morpholin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• 别名: 3-(4-morpholinyl)-N-[2-(trifluoromethyl)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.147036
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1776214
• LogD (pH = 7.4): 2.3767755
• Log P: 2.46832
• 摩尔折射率: 89.6696 cm^3
• 极化性: 32.96051 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: 1.88
• LOG S: -3.32
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2