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

• ChemBase ID: 499783
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)C(CCN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C20H27N5O2/c26-20(17-6-4-16(5-7-17)19-21-15-22-23-19)25-9-2-1-3-18(25)8-10-24-11-13-27-14-12-24/h4-7,15,18H,1-3,8-14H2,(H,21,22,23)
• InChIKey: UFLMIEIHAUVWPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.441924
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2669678
• LogD (pH = 7.4): 1.6773511
• Log P: 1.8492466
• Molar Refractivity: 116.9736 cm^3
• Polarizability: 40.379356 Å^3
• Polar Surface Area: 74.35 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: 1.06
• LOG S: -2.8
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 5