3-[1-(4-acetamidobenzoyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase ID: 784310
• Molecular Formular: C23H29N3O4
• Molecular Mass: 411.49406
• Monoisotopic Mass: 411.21580642
• SMILES: N1(C(=O)c2ccc(NC(=O)C)cc2)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C23H29N3O4/c1-16-5-11-21(30-16)14-24-22(28)12-6-18-4-3-13-26(15-18)23(29)19-7-9-20(10-8-19)25-17(2)27/h5,7-11,18H,3-4,6,12-15H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: XJZPCDAKQUMZRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-acetamidobenzoyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(4-acetamidobenzoyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• Synonyms: 3-{1-[4-(acetylamino)benzoyl]-3-piperidinyl}-N-[(5-methyl-2-furyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.450834
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6941974
• LogD (pH = 7.4): 1.6941973
• Log P: 1.6941977
• Molar Refractivity: 116.1459 cm^3
• Polarizability: 43.337803 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.29
• LOG S: -5.24
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 7