N-({1-[(2E)-but-2-en-1-yl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)-2-(trifluoromethyl)benzamide

• ChemBase编号: 690556
• 分子式: C18H21F3N2O
• 平均质量: 338.3673496
• 单一同位素质量: 338.16059796
• SMILES: C(c1c(C(=O)NCC2=CCN(CC2)C/C=C/C)cccc1)(F)(F)F
• Canonical SMILES: C/C=C/CN1CCC(=CC1)CNC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H21F3N2O/c1-2-3-10-23-11-8-14(9-12-23)13-22-17(24)15-6-4-5-7-16(15)18(19,20)21/h2-8H,9-13H2,1H3,(H,22,24)/b3-2+
• InChIKey: GYCFLDAGTQCGRN-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2E)-but-2-en-1-yl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-({1-[(2E)-but-2-en-1-yl]-3,6-dihydro-2H-pyridin-4-yl}methyl)-2-(trifluoromethyl)benzamide
• 别名: N-({1-[(2E)-but-2-en-1-yl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.177753
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5943083
• LogD (pH = 7.4): 2.362322
• Log P: 3.358984
• 摩尔折射率: 91.7311 cm^3
• 极化性: 32.88142 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.87
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5