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

• ChemBase编号: 423621
• 分子式: C17H22F3NO4
• 平均质量: 361.3560896
• 单一同位素质量: 361.15009285
• SMILES: C(c1cc(OC2CCN(C(=O)COCCOC)CC2)ccc1)(F)(F)F
• Canonical SMILES: COCCOCC(=O)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H22F3NO4/c1-23-9-10-24-12-16(22)21-7-5-14(6-8-21)25-15-4-2-3-13(11-15)17(18,19)20/h2-4,11,14H,5-10,12H2,1H3
• InChIKey: SOCBTHXZUQWALC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethoxy)-1-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-methoxyethoxy)-1-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethanone
• 别名: 1-[(2-methoxyethoxy)acetyl]-4-[3-(trifluoromethyl)phenoxy]piperidine

理论计算性质

JChem

• Acid pKa: 19.818262
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7260264
• LogD (pH = 7.4): 1.7260264
• Log P: 1.7260264
• 摩尔折射率: 85.7141 cm^3
• 极化性: 32.486042 Å^3
• 极化表面积: 48.0 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: 2.76
• LOG S: -4.19
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8