N-[(1R)-1-(4-chlorophenyl)ethyl]-4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase ID: 634545
• Molecular Formular: C18H24ClN5O2
• Molecular Mass: 377.86846
• Monoisotopic Mass: 377.16185271
• SMILES: n1n(cc(n1)COC)C1CCN(C(=O)N[C@@H](c2ccc(cc2)Cl)C)CC1
• Canonical SMILES: COCc1nnn(c1)C1CCN(CC1)C(=O)N[C@@H](c1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H24ClN5O2/c1-13(14-3-5-15(19)6-4-14)20-18(25)23-9-7-17(8-10-23)24-11-16(12-26-2)21-22-24/h3-6,11,13,17H,7-10,12H2,1-2H3,(H,20,25)/t13-/m1/s1
• InChIKey: AWEHLMUOIYAAEI-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R)-1-(4-chlorophenyl)ethyl]-4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-[(1R)-1-(4-chlorophenyl)ethyl]-4-[4-(methoxymethyl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• Synonyms: N-[(1R)-1-(4-chlorophenyl)ethyl]-4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.999275
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8664014
• LogD (pH = 7.4): 1.8664024
• Log P: 1.8664025
• Molar Refractivity: 111.4952 cm^3
• Polarizability: 38.479626 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.34
• LOG S: -3.1
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5