4-benzyl-3-[1-(pyridine-2-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 551720
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2ncccc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccccn1)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C20H21N5O2/c26-19(17-8-4-5-11-21-17)24-12-9-16(10-13-24)18-22-23-20(27)25(18)14-15-6-2-1-3-7-15/h1-8,11,16H,9-10,12-14H2,(H,23,27)
• InChIKey: BGKYJLLQHLFGNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-[1-(pyridine-2-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-benzyl-5-[1-(pyridine-2-carbonyl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• Synonyms: 4-benzyl-5-[1-(2-pyridinylcarbonyl)-4-piperidinyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.499121
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1241436
• LogD (pH = 7.4): 2.1238434
• Log P: 2.1241632
• Molar Refractivity: 100.814 cm^3
• Polarizability: 38.219494 Å^3
• Polar Surface Area: 77.9 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: -0.18
• LOG S: -3.01
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 4