methyl N-(2-oxo-2-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethyl)carbamate

• ChemBase编号: 853138
• 分子式: C16H19F3N2O4
• 平均质量: 360.3282696
• 单一同位素质量: 360.12969176
• SMILES: C(c1cc(OC2CCN(C(=O)CNC(=O)OC)CC2)ccc1)(F)(F)F
• Canonical SMILES: COC(=O)NCC(=O)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N2O4/c1-24-15(23)20-10-14(22)21-7-5-12(6-8-21)25-13-4-2-3-11(9-13)16(17,18)19/h2-4,9,12H,5-8,10H2,1H3,(H,20,23)
• InChIKey: UWBDIZCSYYSBEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-(2-oxo-2-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethyl)carbamate
• IUPAC传统名: methyl N-(2-oxo-2-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethyl)carbamate
• 别名: methyl (2-oxo-2-{4-[3-(trifluoromethyl)phenoxy]-1-piperidinyl}ethyl)carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.241954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4611313
• LogD (pH = 7.4): 1.4611309
• Log P: 1.4611313
• 摩尔折射率: 82.6443 cm^3
• 极化性: 31.253052 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.21
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6