ethyl 2-{[3-({[3-(trifluoromethyl)phenyl]formamido}methyl)piperidine-1-carbonyl]amino}acetate

• ChemBase编号: 396894
• 分子式: C19H24F3N3O4
• 平均质量: 415.4067696
• 单一同位素质量: 415.17189092
• SMILES: C(=O)(N1CC(CNC(=O)c2cc(C(F)(F)F)ccc2)CCC1)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)CNC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N3O4/c1-2-29-16(26)11-24-18(28)25-8-4-5-13(12-25)10-23-17(27)14-6-3-7-15(9-14)19(20,21)22/h3,6-7,9,13H,2,4-5,8,10-12H2,1H3,(H,23,27)(H,24,28)
• InChIKey: UGBWHAXBVJCKHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[3-({[3-(trifluoromethyl)phenyl]formamido}methyl)piperidine-1-carbonyl]amino}acetate
• IUPAC传统名: ethyl 2-[3-({[3-(trifluoromethyl)phenyl]formamido}methyl)piperidine-1-carbonylamino]acetate
• 别名: ethyl N-{[3-({[3-(trifluoromethyl)benzoyl]amino}methyl)-1-piperidinyl]carbonyl}glycinate

理论计算性质

JChem

• Acid pKa: 14.24702
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5520841
• LogD (pH = 7.4): 1.5520844
• Log P: 1.5520844
• 摩尔折射率: 99.624 cm^3
• 极化性: 37.067596 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -6.63
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5