N-(5-chloro-2-methoxyphenyl)-4-[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase ID: 663409
• Molecular Formular: C17H22ClN5O3
• Molecular Mass: 379.84128
• Monoisotopic Mass: 379.14111727
• SMILES: n1n(cc(n1)CCO)C1CCN(C(=O)Nc2cc(ccc2OC)Cl)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)C(=O)Nc1cc(Cl)ccc1OC
• InChI: InChI=1S/C17H22ClN5O3/c1-26-16-3-2-12(18)10-15(16)19-17(25)22-7-4-14(5-8-22)23-11-13(6-9-24)20-21-23/h2-3,10-11,14,24H,4-9H2,1H3,(H,19,25)
• InChIKey: FFDGSUOZDOKJMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-4-[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-4-[4-(2-hydroxyethyl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-4-[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.704184
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1791335
• LogD (pH = 7.4): 1.1791172
• Log P: 1.1791377
• Molar Refractivity: 110.4336 cm^3
• Polarizability: 37.21446 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.001
• LOG S: -3.28
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5