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

• ChemBase ID: 863419
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C21H29N5O2/c1-15-4-3-5-18(14-15)23-20(27)8-6-17-10-12-26(13-11-17)21(28)9-7-19-22-16(2)24-25-19/h3-5,14,17H,6-13H2,1-2H3,(H,23,27)(H,22,24,25)
• InChIKey: VHTAXJHIFHKIQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.131252
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.490986
• LogD (pH = 7.4): 2.4840105
• Log P: 2.4917822
• Molar Refractivity: 111.37 cm^3
• Polarizability: 41.317062 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.62
• LOG S: -3.38
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7