1-methyl-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-4-phenylpiperidine-4-carboxamide

• ChemBase编号: 606580
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)C1(CCN(CC1)C)c1ccccc1)C
• Canonical SMILES: CN1CCC(CC1)(C(=O)NC(c1n[nH]c(=O)[nH]1)C)c1ccccc1
• InChI: InChI=1S/C17H23N5O2/c1-12(14-19-16(24)21-20-14)18-15(23)17(8-10-22(2)11-9-17)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,18,23)(H2,19,20,21,24)
• InChIKey: JTHREGQWJMPBPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-4-phenylpiperidine-4-carboxamide
• IUPAC传统名: 1-methyl-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-4-phenylpiperidine-4-carboxamide
• 别名: 1-methyl-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-4-phenylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.23532
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.974539
• LogD (pH = 7.4): -0.3201553
• Log P: 0.30693778
• 摩尔折射率: 90.7853 cm^3
• 极化性: 34.945473 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.33
• LOG S: -2.63
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 4