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

• ChemBase ID: 558054
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(nnn(c1)C1CN(Cc2c(O)cccc2)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)Cc1ccccc1O)NC1CCCC1
• InChI: InChI=1S/C20H27N5O2/c26-19-10-4-1-6-15(19)12-24-11-5-9-17(13-24)25-14-18(22-23-25)20(27)21-16-7-2-3-8-16/h1,4,6,10,14,16-17,26H,2-3,5,7-9,11-13H2,(H,21,27)
• InChIKey: ZLIJCHGUFSRMRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.211958
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.33653873
• LogD (pH = 7.4): 1.3003451
• Log P: 1.9688777
• Molar Refractivity: 115.1585 cm^3
• Polarizability: 39.55463 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.97
• LOG S: -4.34
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 5