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

• ChemBase ID: 748775
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)CC(CCC1)CCN
• Canonical SMILES: NCCC1CCCN(C1)C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C16H21N5O/c17-8-7-12-2-1-9-21(10-12)16(22)14-5-3-13(4-6-14)15-18-11-19-20-15/h3-6,11-12H,1-2,7-10,17H2,(H,18,19,20)
• InChIKey: ROHLRXCMSYQBOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-yl}ethan-1-amine
• IUPAC Traditional name: 2-{1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-yl}ethanamine
• Synonyms: (2-{1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-yl}ethyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.310151
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8894901
• LogD (pH = 7.4): -1.115582
• Log P: 0.4221827
• Molar Refractivity: 98.0032 cm^3
• Polarizability: 33.047073 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.6
• LOG S: -1.9
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4