1-(2-{1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-2-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 510974
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1C(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C20H25N5O2/c26-19-5-3-11-23(19)13-10-18-4-1-2-12-25(18)20(27)16-6-8-17(9-7-16)24-14-21-22-15-24/h6-9,14-15,18H,1-5,10-13H2
• InChIKey: OCPWJZJALCWAJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{1-[4-(1,2,4-triazol-4-yl)benzoyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• Synonyms: 1-(2-{1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-2-piperidinyl}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.18
• LOG S: -3.34
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 114.9576 cm^3
• Polarizability: 39.38001 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5164497
• LogD (pH = 7.4): 0.5165841
• Log P: 0.5165858