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

• ChemBase ID: 837851
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(nnn(c1)C1CN(Cc2cc(ccc2)C)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1cccc(c1)C
• InChI: InChI=1S/C19H27N5O2/c1-15-5-2-6-16(11-15)12-23-9-3-7-17(13-23)24-14-18(21-22-24)19(26)20-8-4-10-25/h2,5-6,11,14,17,25H,3-4,7-10,12-13H2,1H3,(H,20,26)
• InChIKey: WUPIYIJZNNAHQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.722271
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2957474
• LogD (pH = 7.4): 0.45696115
• Log P: 1.572358
• Molar Refractivity: 112.9633 cm^3
• Polarizability: 38.379383 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.43
• LOG S: -3.8
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7