1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase ID: 705125
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: N1(C(=O)CCn2ncnc2)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)CCn1cncn1
• InChI: InChI=1S/C19H27N5O/c1-15(2)16-5-7-17(8-6-16)22-18-4-3-10-23(12-18)19(25)9-11-24-14-20-13-21-24/h5-8,13-15,18,22H,3-4,9-12H2,1-2H3
• InChIKey: PVQZBOWWMRPQER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: N-(4-isopropylphenyl)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9549848
• LogD (pH = 7.4): 2.0536497
• Log P: 2.0550644
• Molar Refractivity: 112.2199 cm^3
• Polarizability: 37.646538 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.06
• LOG S: -4.34
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5