1-(1-benzylpiperidin-4-yl)-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 666770
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ccccc1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1ccccc1)NC1CCCC1
• InChI: InChI=1S/C20H27N5O/c26-20(21-17-8-4-5-9-17)19-15-25(23-22-19)18-10-12-24(13-11-18)14-16-6-2-1-3-7-16/h1-3,6-7,15,17-18H,4-5,8-14H2,(H,21,26)
• InChIKey: CCSZIZVPVFQNJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzylpiperidin-4-yl)-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(1-benzylpiperidin-4-yl)-N-cyclopentyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(1-benzyl-4-piperidinyl)-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.836464
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4228359
• LogD (pH = 7.4): 1.289072
• Log P: 2.5863779
• Molar Refractivity: 113.3984 cm^3
• Polarizability: 38.940006 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: 3.62
• LOG S: -4.5
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5