4-fluoro-N-({1-[3-(2-oxopiperidin-1-yl)propanoyl]piperidin-3-yl}methyl)benzamide

• ChemBase ID: 863953
• Molecular Formular: C21H28FN3O3
• Molecular Mass: 389.4637232
• Monoisotopic Mass: 389.21146999
• SMILES: N1(C(=O)CCN2C(=O)CCCC2)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)C(=O)CCN1CCCCC1=O
• InChI: InChI=1S/C21H28FN3O3/c22-18-8-6-17(7-9-18)21(28)23-14-16-4-3-12-25(15-16)20(27)10-13-24-11-2-1-5-19(24)26/h6-9,16H,1-5,10-15H2,(H,23,28)
• InChIKey: VZTRESMLRVFJLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-({1-[3-(2-oxopiperidin-1-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 4-fluoro-N-({1-[3-(2-oxopiperidin-1-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• Synonyms: 4-fluoro-N-({1-[3-(2-oxo-1-piperidinyl)propanoyl]-3-piperidinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9730987
• LogD (pH = 7.4): 0.97309923
• Log P: 0.97309923
• Molar Refractivity: 104.5869 cm^3
• Polarizability: 39.61798 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.44
• LOG S: -3.66
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6