{1-[2-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-2-yl}methanamine

• ChemBase ID: 478904
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: C(=O)(c1c(n2cnnc2)cccc1)N1C(CN)CCCC1
• Canonical SMILES: NCC1CCCCN1C(=O)c1ccccc1n1cnnc1
• InChI: InChI=1S/C15H19N5O/c16-9-12-5-3-4-8-20(12)15(21)13-6-1-2-7-14(13)19-10-17-18-11-19/h1-2,6-7,10-12H,3-5,8-9,16H2
• InChIKey: DPXNQLNTYGOQNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[2-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-2-yl}methanamine
• IUPAC Traditional name: {1-[2-(1,2,4-triazol-4-yl)benzoyl]piperidin-2-yl}methanamine
• Synonyms: ({1-[2-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-2-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7572405
• LogD (pH = 7.4): -1.572956
• Log P: 0.18710047
• Molar Refractivity: 92.8564 cm^3
• Polarizability: 31.215876 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.44
• LOG S: -2.22
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 3