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

• ChemBase编号: 705849
• 分子式: C19H23N3
• 平均质量: 293.40602
• 单一同位素质量: 293.18919775
• SMILES: N1([C@@H](C=CC[C@H]1CC=C)c1ccccc1)Cc1nc([nH]c1)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1c[nH]c(n1)C)c1ccccc1
• InChI: InChI=1S/C19H23N3/c1-3-8-18-11-7-12-19(16-9-5-4-6-10-16)22(18)14-17-13-20-15(2)21-17/h3-7,9-10,12-13,18-19H,1,8,11,14H2,2H3,(H,20,21)/t18-,19+/m1/s1
• InChIKey: UKZHVLJEIKUAGZ-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442052
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1064425
• LogD (pH = 7.4): 2.7409477
• Log P: 3.5089793
• 摩尔折射率: 92.4493 cm^3
• 极化性: 35.439335 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 3.83
• LOG S: -3.61
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5