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

• ChemBase ID: 596385
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: c1(nnn(c1)CCC1N(C(=O)Cc2cc(ccc2)C)CCCC1)C(=O)NC1CC1
• Canonical SMILES: Cc1cccc(c1)CC(=O)N1CCCCC1CCn1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C22H29N5O2/c1-16-5-4-6-17(13-16)14-21(28)27-11-3-2-7-19(27)10-12-26-15-20(24-25-26)22(29)23-18-8-9-18/h4-6,13,15,18-19H,2-3,7-12,14H2,1H3,(H,23,29)
• InChIKey: ZGRLGLLGPCNIAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.843128
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5093539
• LogD (pH = 7.4): 2.5093403
• Log P: 2.5093544
• Molar Refractivity: 122.8637 cm^3
• Polarizability: 42.32121 Å^3
• Polar Surface Area: 80.12 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: 1.69
• LOG S: -6.15
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7