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

• ChemBase编号: 444330
• 分子式: C18H20F3N5O2
• 平均质量: 395.3789096
• 单一同位素质量: 395.15690957
• SMILES: N1(C(=O)CCC(C(=O)NCc2nc([nH]n2)C)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H20F3N5O2/c1-11-23-15(25-24-11)8-22-17(28)13-5-6-16(27)26(10-13)9-12-3-2-4-14(7-12)18(19,20)21/h2-4,7,13H,5-6,8-10H2,1H3,(H,22,28)(H,23,24,25)
• InChIKey: BGGWKGOQVZHGKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.043983
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6183118
• LogD (pH = 7.4): 1.6092956
• Log P: 1.6187695
• 摩尔折射率: 96.5722 cm^3
• 极化性: 35.25264 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 0.28
• LOG S: -3.63
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6