1-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase ID: 357410
• Molecular Formular: C20H20ClN5O2
• Molecular Mass: 397.8581
• Monoisotopic Mass: 397.13055259
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C20H20ClN5O2/c21-17-5-3-15(4-6-17)13-26-14-18(23-24-26)19(27)25-10-7-20(28,8-11-25)16-2-1-9-22-12-16/h1-6,9,12,14,28H,7-8,10-11,13H2
• InChIKey: SDEYIKXHTXEPMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC Traditional name: 1-{1-[(4-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-(pyridin-3-yl)piperidin-4-ol
• Synonyms: 1-{[1-(4-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(3-pyridinyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785527
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7267392
• LogD (pH = 7.4): 1.780478
• Log P: 1.7812196
• Molar Refractivity: 117.3052 cm^3
• Polarizability: 40.15179 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.34
• LOG S: -5.18
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4