(2S)-4-methyl-1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)propyl]-2-phenylpiperazine

• ChemBase编号: 837542
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: n1nc([nH]c1C)CCCN1[C@H](CN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)CCCc1nnc([nH]1)C
• InChI: InChI=1S/C17H25N5/c1-14-18-17(20-19-14)9-6-10-22-12-11-21(2)13-16(22)15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-13H2,1-2H3,(H,18,19,20)/t16-/m1/s1
• InChIKey: RWNNNLIZZQGZNT-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)propyl]-2-phenylpiperazine
• IUPAC传统名: (2S)-4-methyl-1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)propyl]-2-phenylpiperazine
• 别名: (2S)-4-methyl-1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)propyl]-2-phenylpiperazine

理论计算性质

JChem

• Acid pKa: 11.582991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8140723
• LogD (pH = 7.4): -0.09742883
• Log P: 1.1889858
• 摩尔折射率: 91.3267 cm^3
• 极化性: 34.60517 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.26
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5