1-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase ID: 454642
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: n1c([nH]nc1C)C1CN(C(=O)CCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]nc(n1)C)CCc1cccnc1
• InChI: InChI=1S/C16H21N5O/c1-12-18-16(20-19-12)14-5-3-9-21(11-14)15(22)7-6-13-4-2-8-17-10-13/h2,4,8,10,14H,3,5-7,9,11H2,1H3,(H,18,19,20)
• InChIKey: XVYSXZNMGFAIJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• Synonyms: 3-{3-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-oxopropyl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.075936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1405019
• LogD (pH = 7.4): 1.2232239
• Log P: 1.2333637
• Molar Refractivity: 84.9941 cm^3
• Polarizability: 31.929928 Å^3
• Polar Surface Area: 74.77 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: 0.3
• LOG S: -1.65
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4