3-{1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase ID: 839884
• Molecular Formular: C20H29N5O3
• Molecular Mass: 387.47596
• Monoisotopic Mass: 387.22703981
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C20H29N5O3/c1-14-5-7-17(28-14)12-21-19(26)9-6-16-4-3-11-25(13-16)20(27)10-8-18-22-15(2)23-24-18/h5,7,16H,3-4,6,8-13H2,1-2H3,(H,21,26)(H,22,23,24)
• InChIKey: LZXFXWCJNRZUSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-{1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• Synonyms: N-[(5-methyl-2-furyl)methyl]-3-{1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidin-3-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.1312475
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9556293
• LogD (pH = 7.4): 0.9486526
• Log P: 0.95642453
• Molar Refractivity: 106.8466 cm^3
• Polarizability: 40.073967 Å^3
• Polar Surface Area: 104.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.61
• LOG S: -2.55
• Polar Surface Area: 104.12 Å^2
• Rotatable Bonds: 8