(2R,6S)-1-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2,6-dimethylpiperidine

• ChemBase编号: 639558
• 分子式: C13H22N4
• 平均质量: 234.34058
• 单一同位素质量: 234.18444672
• SMILES: n1c(n[nH]c1CN1[C@@H](CCC[C@@H]1C)C)C1CC1
• Canonical SMILES: C[C@@H]1CCC[C@@H](N1Cc1[nH]nc(n1)C1CC1)C
• InChI: InChI=1S/C13H22N4/c1-9-4-3-5-10(2)17(9)8-12-14-13(16-15-12)11-6-7-11/h9-11H,3-8H2,1-2H3,(H,14,15,16)/t9-,10+
• InChIKey: MLJAIENIBZIRBF-AOOOYVTPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-1-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2,6-dimethylpiperidine
• IUPAC传统名: (2R,6S)-1-[(5-cyclopropyl-2H-1,2,4-triazol-3-yl)methyl]-2,6-dimethylpiperidine
• 别名: (2R*,6S*)-1-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2,6-dimethylpiperidine

理论计算性质

JChem

• Acid pKa: 8.013546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.87468237
• LogD (pH = 7.4): 2.2612863
• Log P: 2.1984174
• 摩尔折射率: 69.7924 cm^3
• 极化性: 26.496407 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -1.38
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3