(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 ID: 616875
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (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 Traditional name: (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
• Synonyms: (2R*,6R*)-2-allyl-6-methyl-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 104.3137 cm^3
• Polarizability: 34.72571 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.4386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3309662
• LogD (pH = 7.4): 3.3271756
• Log P: 3.331058

供应商提供(Chembridge)

• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.8
• LOG S: -3.84