5-{1-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-1H-1,2,3-triazol-4-yl}-2-methoxypyridine

• ChemBase ID: 715836
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1(nnc(c1)c1cnc(cc1)OC)[C@H]1[C@H](CN(CC1)C)Cc1ccccc1
• Canonical SMILES: COc1ccc(cn1)c1nnn(c1)[C@@H]1CCN(C[C@@H]1Cc1ccccc1)C
• InChI: InChI=1S/C21H25N5O/c1-25-11-10-20(18(14-25)12-16-6-4-3-5-7-16)26-15-19(23-24-26)17-8-9-21(27-2)22-13-17/h3-9,13,15,18,20H,10-12,14H2,1-2H3/t18-,20+/m0/s1
• InChIKey: NNBHFFDWUMAEFC-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-1H-1,2,3-triazol-4-yl}-2-methoxypyridine
• IUPAC Traditional name: 5-{1-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-1,2,3-triazol-4-yl}-2-methoxypyridine
• Synonyms: 5-{1-[(3S*,4R*)-3-benzyl-1-methylpiperidin-4-yl]-1H-1,2,3-triazol-4-yl}-2-methoxypyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.058681205
• LogD (pH = 7.4): 1.5341736
• Log P: 3.356922
• Molar Refractivity: 117.2659 cm^3
• Polarizability: 41.98519 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.24
• LOG S: -3.61
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5