(2R,6R)-6-methyl-1-[(4-methyl-1H-imidazol-5-yl)methyl]-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 792334
• 分子式: C14H21N3
• 平均质量: 231.33664
• 单一同位素质量: 231.17354769
• SMILES: N1(Cc2c(nc[nH]2)C)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1[nH]cnc1C)C
• InChI: InChI=1S/C14H21N3/c1-4-6-13-8-5-7-11(2)17(13)9-14-12(3)15-10-16-14/h4-5,7,10-11,13H,1,6,8-9H2,2-3H3,(H,15,16)/t11-,13-/m1/s1
• InChIKey: FJEZJIKQXNPQGQ-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-6-methyl-1-[(4-methyl-1H-imidazol-5-yl)methyl]-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2R,6R)-2-methyl-1-[(5-methyl-3H-imidazol-4-yl)methyl]-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: (2R*,6R*)-2-allyl-6-methyl-1-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• Acid pKa: 14.054971
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2184917
• LogD (pH = 7.4): 0.53062344
• Log P: 1.9881489
• 摩尔折射率: 73.1358 cm^3
• 极化性: 27.658382 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.05
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4