N-({1-[(ethylcarbamoyl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide

• ChemBase编号: 539827
• 分子式: C18H24F3N3O2
• 平均质量: 371.3972696
• 单一同位素质量: 371.18206168
• SMILES: C(c1cc(C(=O)NCC2CN(CC(=O)NCC)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CCNC(=O)CN1CCCC(C1)CNC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H24F3N3O2/c1-2-22-16(25)12-24-8-4-5-13(11-24)10-23-17(26)14-6-3-7-15(9-14)18(19,20)21/h3,6-7,9,13H,2,4-5,8,10-12H2,1H3,(H,22,25)(H,23,26)
• InChIKey: BWHXTOYPVWUPDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(ethylcarbamoyl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-({1-[(ethylcarbamoyl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide
• 别名: N-({1-[2-(ethylamino)-2-oxoethyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.519857
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3112831
• LogD (pH = 7.4): 1.3366586
• Log P: 1.705899
• 摩尔折射率: 93.7292 cm^3
• 极化性: 34.687824 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.18
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7