N-cyclopentyl-1-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 616173
• Molecular Formular: C22H30N6O2
• Molecular Mass: 410.5126
• Monoisotopic Mass: 410.24302423
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ccc(NC(=O)C)cc1)C(=O)NC1CCCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(CC1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H30N6O2/c1-16(29)23-19-8-6-17(7-9-19)14-27-12-10-20(11-13-27)28-15-21(25-26-28)22(30)24-18-4-2-3-5-18/h6-9,15,18,20H,2-5,10-14H2,1H3,(H,23,29)(H,24,30)
• InChIKey: TUWCLNCPMDWRJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-1-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-cyclopentyl-1-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{1-[4-(acetylamino)benzyl]-4-piperidinyl}-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.8350115
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9847148
• LogD (pH = 7.4): 0.7780226
• Log P: 1.8240882
• Molar Refractivity: 128.2614 cm^3
• Polarizability: 43.832977 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.04
• LOG S: -5.04
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6