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

• ChemBase ID: 677249
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c1(nnn(c1)C1CN(Cc2ccc(cc2)C)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCCC(C1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C21H29N5O/c1-16-8-10-17(11-9-16)13-25-12-4-7-19(14-25)26-15-20(23-24-26)21(27)22-18-5-2-3-6-18/h8-11,15,18-19H,2-7,12-14H2,1H3,(H,22,27)
• InChIKey: HHONCIKHUAEUKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.834169
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.77010703
• LogD (pH = 7.4): 2.5356538
• Log P: 3.557202
• Molar Refractivity: 118.2188 cm^3
• Polarizability: 40.703804 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: 3.14
• LOG S: -5.05
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5