4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-N-(3-methoxyphenyl)piperidine-1-carboxamide

• ChemBase ID: 473907
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: n1nc(cn1CC1CCN(C(=O)Nc2cc(OC)ccc2)CC1)C1CCCC1
• Canonical SMILES: COc1cccc(c1)NC(=O)N1CCC(CC1)Cn1nnc(c1)C1CCCC1
• InChI: InChI=1S/C21H29N5O2/c1-28-19-8-4-7-18(13-19)22-21(27)25-11-9-16(10-12-25)14-26-15-20(23-24-26)17-5-2-3-6-17/h4,7-8,13,15-17H,2-3,5-6,9-12,14H2,1H3,(H,22,27)
• InChIKey: ZRJNWDHOCQLZEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-N-(3-methoxyphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-N-(3-methoxyphenyl)piperidine-1-carboxamide
• Synonyms: 4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-N-(3-methoxyphenyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.006416
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2848587
• LogD (pH = 7.4): 3.2848616
• Log P: 3.2848628
• Molar Refractivity: 120.6464 cm^3
• Polarizability: 41.19711 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: 2.55
• LOG S: -4.17
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5