1-methyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)piperidine-3-carboxamide

• ChemBase编号: 477830
• 分子式: C20H22F3N3O2
• 平均质量: 393.4027896
• 单一同位素质量: 393.16641162
• SMILES: C(c1cc(Oc2c(CNC(=O)C3CN(CCC3)C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: CN1CCCC(C1)C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H22F3N3O2/c1-26-10-4-6-15(13-26)18(27)25-12-14-5-3-9-24-19(14)28-17-8-2-7-16(11-17)20(21,22)23/h2-3,5,7-9,11,15H,4,6,10,12-13H2,1H3,(H,25,27)
• InChIKey: BUHDBFLSQAECLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)piperidine-3-carboxamide
• IUPAC传统名: 1-methyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)piperidine-3-carboxamide
• 别名: 1-methyl-N-({2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}methyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.639397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.05728501
• LogD (pH = 7.4): 1.5892236
• Log P: 3.315315
• 摩尔折射率: 99.9186 cm^3
• 极化性: 37.534637 Å^3
• 极化表面积: 54.46 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: 3.52
• LOG S: -4.12
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5