6-oxo-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 642725
• 分子式: C17H18F3N5O3
• 平均质量: 397.3517296
• 单一同位素质量: 397.13617412
• SMILES: N1(C(=O)CCC(C(=O)NCc2[nH]c(=O)[nH]n2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H18F3N5O3/c18-17(19,20)12-3-1-2-10(6-12)8-25-9-11(4-5-14(25)26)15(27)21-7-13-22-16(28)24-23-13/h1-3,6,11H,4-5,7-9H2,(H,21,27)(H2,22,23,24,28)
• InChIKey: JIGYEBHXGXOAGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 6-oxo-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.413671
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6273233
• LogD (pH = 7.4): 0.590798
• Log P: 0.62781304
• 摩尔折射率: 91.7532 cm^3
• 极化性: 34.12027 Å^3
• 极化表面积: 102.9 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: 4
• 质子供体: 3
• Log P: -0.78
• LOG S: -2.74
• 极化表面积: 110.95 Å^2
• 可自由旋转的化学键: 6