1-methyl-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 489270
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1c(n[nH]c1CNC(=O)C1CN(CCC1)C)c1ccccc1
• Canonical SMILES: CN1CCCC(C1)C(=O)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C16H21N5O/c1-21-9-5-8-13(11-21)16(22)17-10-14-18-15(20-19-14)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H,17,22)(H,18,19,20)
• InChIKey: MGBCUHGBNCDBFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.902319
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5776006
• LogD (pH = 7.4): -0.06557963
• Log P: 0.43569136
• 摩尔折射率: 97.1471 cm^3
• 极化性: 33.263203 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.23
• LOG S: -2.43
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4