4-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)morpholine

• ChemBase编号: 716543
• 分子式: C19H25F3N2O2
• 平均质量: 370.4092096
• 单一同位素质量: 370.18681271
• SMILES: C(=O)(N1CC(CCc2c(C(F)(F)F)cccc2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O2/c20-19(21,22)17-6-2-1-5-16(17)8-7-15-4-3-9-24(14-15)18(25)23-10-12-26-13-11-23/h1-2,5-6,15H,3-4,7-14H2
• InChIKey: RSFNFULJKXIIAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)morpholine
• IUPAC传统名: 4-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)morpholine
• 别名: 4-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4284983
• LogD (pH = 7.4): 3.4284987
• Log P: 3.4284987
• 摩尔折射率: 93.6882 cm^3
• 极化性: 35.010933 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.69
• LOG S: -5.05
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4