N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase ID: 391754
• Molecular Formular: C21H27F2N3O3
• Molecular Mass: 407.4541864
• Monoisotopic Mass: 407.20204818
• SMILES: N1(C(=O)CCC1)CC(=O)N1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C21H27F2N3O3/c22-17-7-5-16(11-18(17)23)12-24-19(27)8-6-15-3-1-9-25(13-15)21(29)14-26-10-2-4-20(26)28/h5,7,11,15H,1-4,6,8-10,12-14H2,(H,24,27)
• InChIKey: HRPJEOURMBEMFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-3-yl}propanamide
• Synonyms: N-(3,4-difluorobenzyl)-3-{1-[(2-oxo-1-pyrrolidinyl)acetyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.193087
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.97330445
• LogD (pH = 7.4): 0.9733045
• Log P: 0.97330457
• Molar Refractivity: 104.1001 cm^3
• Polarizability: 39.564774 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.42
• LOG S: -3.27
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7