(2R)-2-methyl-1-[3-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine

• ChemBase编号: 741817
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: C(=O)(N1[C@@H](CNCC1)C)c1cc(c2nc[nH]n2)ccc1
• Canonical SMILES: C[C@@H]1CNCCN1C(=O)c1cccc(c1)c1n[nH]cn1
• InChI: InChI=1S/C14H17N5O/c1-10-8-15-5-6-19(10)14(20)12-4-2-3-11(7-12)13-16-9-17-18-13/h2-4,7,9-10,15H,5-6,8H2,1H3,(H,16,17,18)/t10-/m1/s1
• InChIKey: JMYPVNRKCOVSIU-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-methyl-1-[3-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine
• IUPAC传统名: (2R)-2-methyl-1-[3-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine
• 别名: (2R)-2-methyl-1-[3-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine

理论计算性质

JChem

• Acid pKa: 9.58318
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3571787
• LogD (pH = 7.4): 0.38462156
• Log P: 0.90437603
• 摩尔折射率: 88.3766 cm^3
• 极化性: 29.364544 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.12
• LOG S: -2.59
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2