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

• ChemBase ID: 549180
• Molecular Formular: C24H27ClN4O2
• Molecular Mass: 438.94978
• Monoisotopic Mass: 438.1822538
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1Cl)CCc1ccccc1
• InChI: InChI=1S/C24H27ClN4O2/c25-21-9-5-4-8-20(21)16-29-17-22(26-27-29)24(31)28-14-12-19(13-15-28)23(30)11-10-18-6-2-1-3-7-18/h1-9,17,19,23,30H,10-16H2
• InChIKey: LQDAJCNQEMJNKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.935224
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.328721
• LogD (pH = 7.4): 4.328721
• Log P: 4.328721
• Molar Refractivity: 133.4167 cm^3
• Polarizability: 46.47398 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.85
• LOG S: -6.15
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7