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

• ChemBase编号: 838230
• 分子式: C16H20F3NO3
• 平均质量: 331.3301096
• 单一同位素质量: 331.13952817
• SMILES: C(c1cc(OC2CCN(C(=O)CCOC)CC2)ccc1)(F)(F)F
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H20F3NO3/c1-22-10-7-15(21)20-8-5-13(6-9-20)23-14-4-2-3-12(11-14)16(17,18)19/h2-4,11,13H,5-10H2,1H3
• InChIKey: DWRPHSDXVOWSQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-methoxy-1-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}propan-1-one
• 别名: 1-(3-methoxypropanoyl)-4-[3-(trifluoromethyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0100145
• LogD (pH = 7.4): 2.0100148
• Log P: 2.0100148
• 摩尔折射率: 79.37 cm^3
• 极化性: 29.909319 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.17
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6