N-cyclopentyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 508320
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: c1(nnn(c1)C1CCN(Cc2cnccc2)CC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1cccnc1)NC1CCCC1
• InChI: InChI=1S/C19H26N6O/c26-19(21-16-5-1-2-6-16)18-14-25(23-22-18)17-7-10-24(11-8-17)13-15-4-3-9-20-12-15/h3-4,9,12,14,16-17H,1-2,5-8,10-11,13H2,(H,21,26)
• InChIKey: PYHXDNRGSNOMJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-cyclopentyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-cyclopentyl-1-[1-(3-pyridinylmethyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.83623
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1221652
• LogD (pH = 7.4): 0.6447421
• Log P: 1.3687054
• Molar Refractivity: 111.2415 cm^3
• Polarizability: 38.049427 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.13
• LOG S: -3.81
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5