N-(5-acetamido-2-methoxyphenyl)-3-(piperidin-1-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 719454
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: C(=O)(N1CC(N2CCCCC2)CC1)Nc1cc(NC(=O)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCC(C1)N1CCCCC1)NC(=O)C
• InChI: InChI=1S/C19H28N4O3/c1-14(24)20-15-6-7-18(26-2)17(12-15)21-19(25)23-11-8-16(13-23)22-9-4-3-5-10-22/h6-7,12,16H,3-5,8-11,13H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: BDNWCVZDYVPJBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-acetamido-2-methoxyphenyl)-3-(piperidin-1-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(5-acetamido-2-methoxyphenyl)-3-(piperidin-1-yl)pyrrolidine-1-carboxamide
• Synonyms: N-[5-(acetylamino)-2-methoxyphenyl]-3-piperidin-1-ylpyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7199745
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8113565
• LogD (pH = 7.4): -0.109472774
• Log P: 1.2220144
• Molar Refractivity: 103.445 cm^3
• Polarizability: 38.555843 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.23
• LOG S: -2.88
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4