6-methyl-1-{3-[4-(piperidin-3-yl)-1H-1,2,3-triazol-1-yl]propyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 530340
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: n1nn(cc1C1CNCCC1)CCCn1c(=O)cccc1C
• Canonical SMILES: Cc1cccc(=O)n1CCCn1nnc(c1)C1CCCNC1
• InChI: InChI=1S/C16H23N5O/c1-13-5-2-7-16(22)21(13)10-4-9-20-12-15(18-19-20)14-6-3-8-17-11-14/h2,5,7,12,14,17H,3-4,6,8-11H2,1H3
• InChIKey: UKDBMMWUPBOXCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1-{3-[4-(piperidin-3-yl)-1H-1,2,3-triazol-1-yl]propyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-methyl-1-{3-[4-(piperidin-3-yl)-1,2,3-triazol-1-yl]propyl}pyridin-2-one
• Synonyms: 6-methyl-1-[3-(4-piperidin-3-yl-1H-1,2,3-triazol-1-yl)propyl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.448821
• LogD (pH = 7.4): -1.4641833
• Log P: 0.742131
• Molar Refractivity: 99.845 cm^3
• Polarizability: 32.76052 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.61
• LOG S: -1.92
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5