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

• ChemBase ID: 724442
• Molecular Formular: C23H33N5O2
• Molecular Mass: 411.54042
• Monoisotopic Mass: 411.26342532
• SMILES: c1(nnn(c1)C1CN(Cc2c(c(c(cc2)OC)C)C)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCCC(C1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C23H33N5O2/c1-16-17(2)22(30-3)11-10-18(16)13-27-12-6-9-20(14-27)28-15-21(25-26-28)23(29)24-19-7-4-5-8-19/h10-11,15,19-20H,4-9,12-14H2,1-3H3,(H,24,29)
• InChIKey: KAFRYKKTZHHXQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.834168
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1281028
• LogD (pH = 7.4): 2.8939154
• Log P: 3.9129522
• Molar Refractivity: 129.7232 cm^3
• Polarizability: 44.990665 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.46
• LOG S: -5.17
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5