N3-(3-phenylprop-2-yn-1-yl)-N3-propylpiperidine-1,3-dicarboxamide

• ChemBase ID: 759315
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: N1(C(=O)N)CC(C(=O)N(CC#Cc2ccccc2)CCC)CCC1
• Canonical SMILES: CCCN(C(=O)C1CCCN(C1)C(=O)N)CC#Cc1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-2-12-21(13-6-10-16-8-4-3-5-9-16)18(23)17-11-7-14-22(15-17)19(20)24/h3-5,8-9,17H,2,7,11-15H2,1H3,(H2,20,24)
• InChIKey: IVSZVYNYBTZPRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(3-phenylprop-2-yn-1-yl)-N3-propylpiperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-(3-phenylprop-2-yn-1-yl)-N3-propylpiperidine-1,3-dicarboxamide
• Synonyms: N~3~-(3-phenylprop-2-yn-1-yl)-N~3~-propylpiperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.6945505
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0305932
• LogD (pH = 7.4): 2.0305934
• Log P: 2.0305934
• Molar Refractivity: 92.2966 cm^3
• Polarizability: 35.985626 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.4
• LOG S: -2.78
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6