N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase ID: 736593
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1(nc(cc1C)C)C(CNC(=O)c1ccc(CN2CCCCC2)cc1)C
• Canonical SMILES: CC(n1nc(cc1C)C)CNC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C21H30N4O/c1-16-13-17(2)25(23-16)18(3)14-22-21(26)20-9-7-19(8-10-20)15-24-11-5-4-6-12-24/h7-10,13,18H,4-6,11-12,14-15H2,1-3H3,(H,22,26)
• InChIKey: SPGBJLUBZHETML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-4-(piperidin-1-ylmethyl)benzamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-(1-piperidinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.909897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.36067244
• LogD (pH = 7.4): 1.2587094
• Log P: 2.8164124
• Molar Refractivity: 117.8702 cm^3
• Polarizability: 40.45572 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -4.28
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6