N-cyclopentyl-4-(4-{[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}piperidin-1-yl)benzamide

• ChemBase ID: 609333
• Molecular Formular: C22H32N6O
• Molecular Mass: 396.52908
• Monoisotopic Mass: 396.26375967
• SMILES: c1(nnc([nH]1)C)C(NC1CCN(c2ccc(C(=O)NC3CCCC3)cc2)CC1)C
• Canonical SMILES: CC(c1nnc([nH]1)C)NC1CCN(CC1)c1ccc(cc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H32N6O/c1-15(21-24-16(2)26-27-21)23-19-11-13-28(14-12-19)20-9-7-17(8-10-20)22(29)25-18-5-3-4-6-18/h7-10,15,18-19,23H,3-6,11-14H2,1-2H3,(H,25,29)(H,24,26,27)
• InChIKey: RNKARYUPJFPDIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-4-(4-{[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}piperidin-1-yl)benzamide
• IUPAC Traditional name: N-cyclopentyl-4-(4-{[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}piperidin-1-yl)benzamide
• Synonyms: N-cyclopentyl-4-(4-{[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}-1-piperidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.4086075
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7416443
• LogD (pH = 7.4): 0.93714935
• Log P: 1.564613
• Molar Refractivity: 117.0765 cm^3
• Polarizability: 43.75826 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.46
• LOG S: -5.29
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 6