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

• ChemBase编号: 511192
• 分子式: C15H19F3N2O2
• 平均质量: 316.3187696
• 单一同位素质量: 316.13986252
• SMILES: C(c1cc(OC2CCN(C(=O)C(N)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(F)(F)F)C(N)C
• InChI: InChI=1S/C15H19F3N2O2/c1-10(19)14(21)20-7-5-12(6-8-20)22-13-4-2-3-11(9-13)15(16,17)18/h2-4,9-10,12H,5-8,19H2,1H3
• InChIKey: VDQFEGILMHQNPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0583787
• LogD (pH = 7.4): 0.5711875
• Log P: 1.5917579
• 摩尔折射率: 76.0708 cm^3
• 极化性: 28.859144 Å^3
• 极化表面积: 55.56 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: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.72
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 4