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

• ChemBase编号: 616875
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1ccc(cc1)c1n[nH]cn1)C
• InChI: InChI=1S/C18H20N4O/c1-3-5-16-7-4-6-13(2)22(16)18(23)15-10-8-14(9-11-15)17-19-12-20-21-17/h3-4,6,8-13,16H,1,5,7H2,2H3,(H,19,20,21)/t13-,16-/m1/s1
• InChIKey: WJUNVPCGVJRXKH-CZUORRHYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 104.3137 cm^3
• 极化性: 34.72571 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.4386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3309662
• LogD (pH = 7.4): 3.3271756
• Log P: 3.331058

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.84