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

• ChemBase ID: 689233
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: c1(nnn(c1)C1CN(Cc2c(cc(cc2)C)C)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCCC(C1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H31N5O/c1-16-9-10-18(17(2)12-16)13-26-11-5-8-20(14-26)27-15-21(24-25-27)22(28)23-19-6-3-4-7-19/h9-10,12,15,19-20H,3-8,11,13-14H2,1-2H3,(H,23,28)
• InChIKey: OJPWMNLVZFCKMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.834283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1023715
• LogD (pH = 7.4): 2.8290021
• Log P: 4.0706234
• Molar Refractivity: 123.26 cm^3
• Polarizability: 42.46809 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.59
• LOG S: -5.32
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5