1-(carbamoylmethyl)-N-{[3-(trifluoromethoxy)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 369248
• 分子式: C16H20F3N3O3
• 平均质量: 359.3435096
• 单一同位素质量: 359.14567618
• SMILES: C1(C(=O)NCc2cc(OC(F)(F)F)ccc2)CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C16H20F3N3O3/c17-16(18,19)25-13-5-1-3-11(7-13)8-21-15(24)12-4-2-6-22(9-12)10-14(20)23/h1,3,5,7,12H,2,4,6,8-10H2,(H2,20,23)(H,21,24)
• InChIKey: TXDLFRSRLMHCBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.789052
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4392361
• LogD (pH = 7.4): 1.2404534
• Log P: 1.6625464
• 摩尔折射率: 80.5246 cm^3
• 极化性: 32.019913 Å^3
• 极化表面积: 84.66 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: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.84
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7