3-butanamido-N-(1-propylpiperidin-3-yl)benzamide

• ChemBase ID: 434551
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: C(=O)(NC1CN(CCC1)CCC)c1cc(NC(=O)CCC)ccc1
• Canonical SMILES: CCCN1CCCC(C1)NC(=O)c1cccc(c1)NC(=O)CCC
• InChI: InChI=1S/C19H29N3O2/c1-3-7-18(23)20-16-9-5-8-15(13-16)19(24)21-17-10-6-12-22(14-17)11-4-2/h5,8-9,13,17H,3-4,6-7,10-12,14H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: NJDUYWHDDLSVLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butanamido-N-(1-propylpiperidin-3-yl)benzamide
• IUPAC Traditional name: 3-butanamido-N-(1-propylpiperidin-3-yl)benzamide
• Synonyms: 3-(butyrylamino)-N-(1-propylpiperidin-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.781668
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.09286402
• LogD (pH = 7.4): 1.6559335
• Log P: 2.7939165
• Molar Refractivity: 98.6269 cm^3
• Polarizability: 37.25065 Å^3
• Polar Surface Area: 61.44 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: 3.27
• LOG S: -4.41
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7