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

• ChemBase ID: 658675
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: n1(c(nnc1)CCC(=O)N1CC(OCc2cnccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)CCc1nncn1C
• InChI: InChI=1S/C17H23N5O2/c1-21-13-19-20-16(21)6-7-17(23)22-9-3-5-15(11-22)24-12-14-4-2-8-18-10-14/h2,4,8,10,13,15H,3,5-7,9,11-12H2,1H3
• InChIKey: FUMKXMZEJRZKOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.4285954
• LogD (pH = 7.4): -0.36910063
• Log P: -0.36827308
• Molar Refractivity: 91.7857 cm^3
• Polarizability: 34.483776 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.12
• LOG S: -1.51
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 6