N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-4-(piperidin-1-yl)butanamide

• ChemBase ID: 497993
• Molecular Formular: C16H28N4O
• Molecular Mass: 292.41972
• Monoisotopic Mass: 292.22631154
• SMILES: n1n(cc(c1)C)CCCNC(=O)CCCN1CCCCC1
• Canonical SMILES: O=C(CCCN1CCCCC1)NCCCn1ncc(c1)C
• InChI: InChI=1S/C16H28N4O/c1-15-13-18-20(14-15)12-6-8-17-16(21)7-5-11-19-9-3-2-4-10-19/h13-14H,2-12H2,1H3,(H,17,21)
• InChIKey: GFHASVPLOLKYDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-4-(piperidin-1-yl)butanamide
• IUPAC Traditional name: N-[3-(4-methylpyrazol-1-yl)propyl]-4-(piperidin-1-yl)butanamide
• Synonyms: N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-4-(1-piperidinyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.991558
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1218052
• LogD (pH = 7.4): -0.8379048
• Log P: 1.2638884
• Molar Refractivity: 97.287 cm^3
• Polarizability: 33.003532 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -2.63
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8