N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1-(pyridine-4-carbonyl)piperidin-4-amine

• ChemBase ID: 562160
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: c1(n(cnn1)C(C)C)CN(C1CCN(C(=O)c2ccncc2)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)C(=O)c1ccncc1)Cc1nncn1C(C)C
• InChI: InChI=1S/C18H26N6O/c1-14(2)24-13-20-21-17(24)12-22(3)16-6-10-23(11-7-16)18(25)15-4-8-19-9-5-15/h4-5,8-9,13-14,16H,6-7,10-12H2,1-3H3
• InChIKey: IKJGDQAGBJETGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1-(pyridine-4-carbonyl)piperidin-4-amine
• IUPAC Traditional name: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(pyridine-4-carbonyl)piperidin-4-amine
• Synonyms: 1-isonicotinoyl-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylpiperidin-4-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: -0.3
• LOG S: -2.75

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.826795
• LogD (pH = 7.4): -0.38540503
• Log P: -0.20385113
• Molar Refractivity: 99.3987 cm^3
• Polarizability: 36.929615 Å^3
• Polar Surface Area: 67.15 Å^2