1-ethyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)piperidine-4-carboxamide

• ChemBase编号: 789762
• 分子式: C21H24F3N3O2
• 平均质量: 407.4293696
• 单一同位素质量: 407.18206168
• SMILES: C(c1cc(Oc2c(CNC(=O)C3CCN(CC3)CC)cccn2)ccc1)(F)(F)F
• Canonical SMILES: CCN1CCC(CC1)C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H24F3N3O2/c1-2-27-11-8-15(9-12-27)19(28)26-14-16-5-4-10-25-20(16)29-18-7-3-6-17(13-18)21(22,23)24/h3-7,10,13,15H,2,8-9,11-12,14H2,1H3,(H,26,28)
• InChIKey: FWQSBOQMVJTJDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-ethyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)piperidine-4-carboxamide
• 别名: 1-ethyl-N-({2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}methyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.729631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23224482
• LogD (pH = 7.4): 1.7292825
• Log P: 3.5162153
• 摩尔折射率: 104.8212 cm^3
• 极化性: 39.35952 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.67
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5