N-cyclopropyl-1-{1-[(3-methylphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 614295
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(ccc2)C)CC1)C(=O)NC1CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CC1)n1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C19H25N5O/c1-14-3-2-4-15(11-14)12-23-9-7-17(8-10-23)24-13-18(21-22-24)19(25)20-16-5-6-16/h2-4,11,13,16-17H,5-10,12H2,1H3,(H,20,25)
• InChIKey: DAGVRBJOPLAWFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-{1-[(3-methylphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-{1-[(3-methylphenyl)methyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-cyclopropyl-1-[1-(3-methylbenzyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.836497
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.84912777
• LogD (pH = 7.4): 0.84053
• Log P: 2.210662
• Molar Refractivity: 109.2376 cm^3
• Polarizability: 37.022587 Å^3
• Polar Surface Area: 63.05 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: 1.41
• LOG S: -4.41
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5