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

• ChemBase ID: 762549
• Molecular Formular: C18H24ClN5O2
• Molecular Mass: 377.86846
• Monoisotopic Mass: 377.16185271
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ccc(Cl)cc1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H24ClN5O2/c19-15-4-2-14(3-5-15)12-23-9-6-16(7-10-23)24-13-17(21-22-24)18(26)20-8-1-11-25/h2-5,13,16,25H,1,6-12H2,(H,20,26)
• InChIKey: LVSDPBHBJWZYND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.724261
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0505149
• LogD (pH = 7.4): 0.6751967
• Log P: 1.2055783
• Molar Refractivity: 112.9477 cm^3
• Polarizability: 38.514557 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: 2.62
• LOG S: -3.99
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7