1-(2-{1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-2-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 666616
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C20H25N5O2/c26-18-5-3-11-24(18)13-10-17-4-1-2-12-25(17)20(27)16-8-6-15(7-9-16)19-21-14-22-23-19/h6-9,14,17H,1-5,10-13H2,(H,21,22,23)
• InChIKey: ROSDKZXUSCTPOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• Synonyms: 1-(2-{1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-2-piperidinyl}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.440057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6358736
• LogD (pH = 7.4): 1.6320958
• Log P: 1.6359653
• Molar Refractivity: 115.0656 cm^3
• Polarizability: 39.37508 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.0
• LOG S: -2.73
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5