3-[1-(2-acetamidoacetyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase ID: 575627
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: N1(C(=O)CNC(=O)C)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)CNC(=O)C
• InChI: InChI=1S/C20H29N3O4/c1-15(24)21-13-20(26)23-10-4-6-16(14-23)8-9-19(25)22-12-17-5-3-7-18(11-17)27-2/h3,5,7,11,16H,4,6,8-10,12-14H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: PPOABRCMZZKDJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-acetamidoacetyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(2-acetamidoacetyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• Synonyms: 3-[1-(N-acetylglycyl)-3-piperidinyl]-N-(3-methoxybenzyl)propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 0.39
• LOG S: -2.33
• Polar Surface Area: 87.74 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.108131
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07955029
• LogD (pH = 7.4): 0.07954963
• Log P: 0.07955039
• Molar Refractivity: 102.3385 cm^3
• Polarizability: 39.7042 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8