1-[2-(morpholin-4-yl)ethyl]-4-phenyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 583603
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)CCN1CCOCC1)c1ccccc1
• Canonical SMILES: O=c1n(CCN2CCOCC2)nc(n1c1ccccc1)CC1CCNCC1
• InChI: InChI=1S/C20H29N5O2/c26-20-24(11-10-23-12-14-27-15-13-23)22-19(16-17-6-8-21-9-7-17)25(20)18-4-2-1-3-5-18/h1-5,17,21H,6-16H2
• InChIKey: XIGWDYQRCWTITK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(morpholin-4-yl)ethyl]-4-phenyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 2-[2-(morpholin-4-yl)ethyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• Synonyms: 2-(2-morpholin-4-ylethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.093058
• LogD (pH = 7.4): -1.1484387
• Log P: 1.6377757
• Molar Refractivity: 104.8369 cm^3
• Polarizability: 40.725784 Å^3
• Polar Surface Area: 60.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.98
• LOG S: -3.6
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 6