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

• ChemBase ID: 364818
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: n1n(cc(c1)CNC(=O)c1cc(CC2CCNCC2)ccc1)CCC
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C20H28N4O/c1-2-10-24-15-18(14-23-24)13-22-20(25)19-5-3-4-17(12-19)11-16-6-8-21-9-7-16/h3-5,12,14-16,21H,2,6-11,13H2,1H3,(H,22,25)
• InChIKey: XVSULUOWAMVUOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-4-ylmethyl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC Traditional name: 3-(piperidin-4-ylmethyl)-N-[(1-propylpyrazol-4-yl)methyl]benzamide
• Synonyms: 3-(4-piperidinylmethyl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.914978
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.60278225
• LogD (pH = 7.4): -0.14579742
• Log P: 2.6288593
• Molar Refractivity: 112.8437 cm^3
• Polarizability: 38.614353 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.66
• LOG S: -3.95
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 7