1-(1-benzylpiperidin-4-yl)-3-(1-propyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase ID: 451010
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: c1(ncn(n1)CCC)NC(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CCCn1cnc(n1)NC(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H26N6O/c1-2-10-24-14-19-17(22-24)21-18(25)20-16-8-11-23(12-9-16)13-15-6-4-3-5-7-15/h3-7,14,16H,2,8-13H2,1H3,(H2,20,21,22,25)
• InChIKey: AWHPRZNMFUIEIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzylpiperidin-4-yl)-3-(1-propyl-1H-1,2,4-triazol-3-yl)urea
• IUPAC Traditional name: 1-(1-benzylpiperidin-4-yl)-3-(1-propyl-1,2,4-triazol-3-yl)urea
• Synonyms: N-(1-benzylpiperidin-4-yl)-N'-(1-propyl-1H-1,2,4-triazol-3-yl)urea

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.93227416
• Log P: 2.1518228
• Molar Refractivity: 111.8542 cm^3
• Polarizability: 37.31964 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.678413
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.79964036

供应商提供(Chembridge)

• Log P: 2.62
• LOG S: -3.94
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2