5-[4-(4-benzyl-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase ID: 420764
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: n1n(cc(n1)Cc1ccccc1)C1CCN(C(=O)c2cnc(cc2)N)CC1
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1CCC(CC1)n1nnc(c1)Cc1ccccc1
• InChI: InChI=1S/C20H22N6O/c21-19-7-6-16(13-22-19)20(27)25-10-8-18(9-11-25)26-14-17(23-24-26)12-15-4-2-1-3-5-15/h1-7,13-14,18H,8-12H2,(H2,21,22)
• InChIKey: OGXVUYANEGJXSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(4-benzyl-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: 5-[4-(4-benzyl-1,2,3-triazol-1-yl)piperidine-1-carbonyl]pyridin-2-amine
• Synonyms: 5-{[4-(4-benzyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]carbonyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4567903
• LogD (pH = 7.4): 1.638731
• Log P: 1.641674
• Molar Refractivity: 115.8816 cm^3
• Polarizability: 38.768368 Å^3
• Polar Surface Area: 89.93 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: 0.43
• LOG S: -2.21
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4