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

• ChemBase ID: 820875
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: c1(nnn(c1)C1CCN(C(=O)Cc2cc(ccc2)C)CC1)C(=O)NC1CCCC1
• Canonical SMILES: Cc1cccc(c1)CC(=O)N1CCC(CC1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H29N5O2/c1-16-5-4-6-17(13-16)14-21(28)26-11-9-19(10-12-26)27-15-20(24-25-27)22(29)23-18-7-2-3-8-18/h4-6,13,15,18-19H,2-3,7-12,14H2,1H3,(H,23,29)
• InChIKey: KFEPNMFHTFYCAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.836162
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.43656
• LogD (pH = 7.4): 2.436546
• Log P: 2.4365602
• Molar Refractivity: 122.8201 cm^3
• Polarizability: 42.32106 Å^3
• Polar Surface Area: 80.12 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: 1.1
• LOG S: -5.88
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5