N-{1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl}pyridin-2-amine

• ChemBase ID: 558529
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: n1(c2cc(C(=O)N3CCC(Nc4ncccc4)CC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C19H20N6O/c26-19(15-4-3-5-17(12-15)25-13-21-22-14-25)24-10-7-16(8-11-24)23-18-6-1-2-9-20-18/h1-6,9,12-14,16H,7-8,10-11H2,(H,20,23)
• InChIKey: QUCVMLDXAOHFNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl}pyridin-2-amine
• IUPAC Traditional name: N-{1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl}pyridin-2-amine
• Synonyms: N-{1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-4-piperidinyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.25550422
• LogD (pH = 7.4): 0.67092156
• Log P: 0.73339677
• Molar Refractivity: 112.9658 cm^3
• Polarizability: 37.68025 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.67
• LOG S: -2.31
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4