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

• ChemBase ID: 366768
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(nnn(c1)C1CN(Cc2c(C)cccc2)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C19H27N5O2/c1-15-6-2-3-7-16(15)12-23-10-4-8-17(13-23)24-14-18(21-22-24)19(26)20-9-5-11-25/h2-3,6-7,14,17,25H,4-5,8-13H2,1H3,(H,20,26)
• InChIKey: OZXVHTVQSRXTPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.722386
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4135072
• LogD (pH = 7.4): 0.30711678
• Log P: 1.572358
• Molar Refractivity: 112.9633 cm^3
• Polarizability: 38.379604 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: 1.38
• LOG S: -3.52
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7