4-phenyl-3-{1-[1-(propan-2-yl)piperidin-4-yl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 446082
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: n1(c(n[nH]c1=O)C1CN(C2CCN(CC2)C(C)C)CCC1)c1ccccc1
• Canonical SMILES: CC(N1CCC(CC1)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C21H31N5O/c1-16(2)24-13-10-18(11-14-24)25-12-6-7-17(15-25)20-22-23-21(27)26(20)19-8-4-3-5-9-19/h3-5,8-9,16-18H,6-7,10-15H2,1-2H3,(H,23,27)
• InChIKey: OVOHWOHBEVNELG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-3-{1-[1-(propan-2-yl)piperidin-4-yl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[1-(1-isopropylpiperidin-4-yl)piperidin-3-yl]-4-phenyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-(1'-isopropyl-1,4'-bipiperidin-3-yl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.947353
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7926468
• LogD (pH = 7.4): 0.47927877
• Log P: 2.1591363
• Molar Refractivity: 108.0307 cm^3
• Polarizability: 41.87454 Å^3
• Polar Surface Area: 51.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -3.68
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 4