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

• ChemBase ID: 370009
• Molecular Formular: C23H29N5O3
• Molecular Mass: 423.50806
• Monoisotopic Mass: 423.22703981
• SMILES: c1(nnn(c1)C1CCN(Cc2c3c(c(cc2)OC)cccc3)CC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C23H29N5O3/c1-31-22-8-7-17(19-5-2-3-6-20(19)22)15-27-12-9-18(10-13-27)28-16-21(25-26-28)23(30)24-11-4-14-29/h2-3,5-8,16,18,29H,4,9-15H2,1H3,(H,24,30)
• InChIKey: CLMISKUOVSTYIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.724873
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7166567
• LogD (pH = 7.4): -0.081255004
• Log P: 1.4333392
• Molar Refractivity: 131.0563 cm^3
• Polarizability: 46.624313 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.41
• LOG S: -4.17
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 7