4-(3-methyl-1H-1,2,4-triazol-5-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-1-carboxamide

• ChemBase ID: 689582
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: n1c([nH]nc1C)C1CCN(C(=O)Nc2c3c(ccc2)CCCC3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(n1)C)Nc1cccc2c1CCCC2
• InChI: InChI=1S/C19H25N5O/c1-13-20-18(23-22-13)15-9-11-24(12-10-15)19(25)21-17-8-4-6-14-5-2-3-7-16(14)17/h4,6,8,15H,2-3,5,7,9-12H2,1H3,(H,21,25)(H,20,22,23)
• InChIKey: JCTUOJRIDFOERT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-1H-1,2,4-triazol-5-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-(5-methyl-2H-1,2,4-triazol-3-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-1-carboxamide
• Synonyms: 4-(3-methyl-1H-1,2,4-triazol-5-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.136809
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4758625
• LogD (pH = 7.4): 3.4684036
• Log P: 3.4760702
• Molar Refractivity: 100.5961 cm^3
• Polarizability: 36.747707 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.39
• LOG S: -3.72
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 2