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

• ChemBase ID: 829938
• Molecular Formular: C23H33N5O
• Molecular Mass: 395.54102
• Monoisotopic Mass: 395.2685107
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCC1CCN(CCc2ccccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C23H33N5O/c29-23(22-18-28(26-25-22)21-9-5-2-6-10-21)24-17-20-12-15-27(16-13-20)14-11-19-7-3-1-4-8-19/h1,3-4,7-8,18,20-21H,2,5-6,9-17H2,(H,24,29)
• InChIKey: CUJOQZDPGWGANM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.723576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4500959
• LogD (pH = 7.4): 1.8693081
• Log P: 3.7802083
• Molar Refractivity: 127.5724 cm^3
• Polarizability: 44.39017 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.35
• LOG S: -5.71
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7