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

• ChemBase编号: 594845
• 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)C3CCN(CC3)C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: CN1CCC(CC1)C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H22F3N3O2/c1-26-10-7-14(8-11-26)18(27)25-13-15-4-3-9-24-19(15)28-17-6-2-5-16(12-17)20(21,22)23/h2-6,9,12,14H,7-8,10-11,13H2,1H3,(H,25,27)
• InChIKey: QQTPYLXOQWLIES-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-4-carboxamide
• IUPAC传统名: 1-methyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)piperidine-4-carboxamide
• 别名: 1-methyl-N-({2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}methyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.658346
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.003721567
• LogD (pH = 7.4): 1.635041
• Log P: 3.1594074
• 摩尔折射率: 100.0726 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: 2.49
• LOG S: -4.34
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5