1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase ID: 549954
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: C(=O)(N1CC(Nc2ccc(cc2)OC)CCC1)Cn1ncnc1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)Cn1cncn1
• InChI: InChI=1S/C16H21N5O2/c1-23-15-6-4-13(5-7-15)19-14-3-2-8-20(9-14)16(22)10-21-12-17-11-18-21/h4-7,11-12,14,19H,2-3,8-10H2,1H3
• InChIKey: UPNLNZJQPSKBIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-2-(1,2,4-triazol-1-yl)ethanone
• Synonyms: N-(4-methoxyphenyl)-1-(1H-1,2,4-triazol-1-ylacetyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.043759573
• LogD (pH = 7.4): 0.40801272
• Log P: 0.41537133
• Molar Refractivity: 99.7929 cm^3
• Polarizability: 32.89911 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.68
• LOG S: -2.59
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4