1-(carbamoylmethyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-3-carboxamide

• ChemBase编号: 686337
• 分子式: C17H22F3N3O2
• 平均质量: 357.3706896
• 单一同位素质量: 357.16641162
• SMILES: C(c1c(CCNC(=O)C2CN(CC(=O)N)CCC2)cccc1)(F)(F)F
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H22F3N3O2/c18-17(19,20)14-6-2-1-4-12(14)7-8-22-16(25)13-5-3-9-23(10-13)11-15(21)24/h1-2,4,6,13H,3,5,7-11H2,(H2,21,24)(H,22,25)
• InChIKey: MIDHZCBUDFHBQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.157969
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6988632
• LogD (pH = 7.4): 0.9790875
• Log P: 1.3979446
• 摩尔折射率: 88.183 cm^3
• 极化性: 33.070927 Å^3
• 极化表面积: 75.43 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: 1.19
• LOG S: -2.82
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7