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

• ChemBase ID: 662304
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)CCc2cnccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1)CCc1cccnc1
• InChI: InChI=1S/C22H25N5O2/c28-21(9-8-18-5-4-12-23-16-18)26-13-10-17(11-14-26)15-20-24-25-22(29)27(20)19-6-2-1-3-7-19/h1-7,12,16-17H,8-11,13-15H2,(H,25,29)
• InChIKey: GLSXZQTXQZOTIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-3-({1-[3-(pyridin-3-yl)propanoyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-phenyl-5-({1-[3-(pyridin-3-yl)propanoyl]piperidin-4-yl}methyl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-phenyl-5-{[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.640221
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.193193
• LogD (pH = 7.4): 2.2815087
• Log P: 2.2851338
• Molar Refractivity: 109.5785 cm^3
• Polarizability: 42.08942 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.67
• LOG S: -2.18
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 6