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

• ChemBase ID: 786129
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: n1cnn(c1)CC(NC1CCN(Cc2cc(O)ccc2)CC1)C
• Canonical SMILES: CC(Cn1cncn1)NC1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C17H25N5O/c1-14(10-22-13-18-12-19-22)20-16-5-7-21(8-6-16)11-15-3-2-4-17(23)9-15/h2-4,9,12-14,16,20,23H,5-8,10-11H2,1H3
• InChIKey: KIGYYJMGSSRUAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-{[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amino}piperidin-1-yl)methyl]phenol
• IUPAC Traditional name: 3-[(4-{[1-(1,2,4-triazol-1-yl)propan-2-yl]amino}piperidin-1-yl)methyl]phenol
• Synonyms: 3-[(4-{[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]amino}piperidin-1-yl)methyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.330145
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2068605
• LogD (pH = 7.4): -1.3536478
• Log P: 0.30594808
• Molar Refractivity: 103.3233 cm^3
• Polarizability: 35.26653 Å^3
• Polar Surface Area: 66.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.44
• LOG S: -0.29
• Polar Surface Area: 66.21 Å^2
• Rotatable Bonds: 6