2-[(2-methoxyethyl)(methyl)amino]-1-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 761799
• 分子式: C18H25F3N2O3
• 平均质量: 374.3979096
• 单一同位素质量: 374.18172733
• SMILES: C(c1cc(OC2CCN(C(=O)CN(CCOC)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: COCCN(CC(=O)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H25F3N2O3/c1-22(10-11-25-2)13-17(24)23-8-6-15(7-9-23)26-16-5-3-4-14(12-16)18(19,20)21/h3-5,12,15H,6-11,13H2,1-2H3
• InChIKey: MHYYXBKAEWDGGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methoxyethyl)(methyl)amino]-1-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(2-methoxyethyl)(methyl)amino]-1-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethanone
• 别名: (2-methoxyethyl)methyl(2-oxo-2-{4-[3-(trifluoromethyl)phenoxy]-1-piperidinyl}ethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07998341
• LogD (pH = 7.4): 1.5752982
• Log P: 1.7916465
• 摩尔折射率: 92.6897 cm^3
• 极化性: 35.067024 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -4.01
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8