N-cyclopropyl-1-[1-(3-fluorobenzoyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 673633
• Molecular Formular: C21H28FN3O2
• Molecular Mass: 373.4643232
• Monoisotopic Mass: 373.21655537
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)c1cc(F)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cccc(c1)F)NC1CC1
• InChI: InChI=1S/C21H28FN3O2/c22-17-5-1-3-15(13-17)21(27)24-11-8-19(9-12-24)25-10-2-4-16(14-25)20(26)23-18-6-7-18/h1,3,5,13,16,18-19H,2,4,6-12,14H2,(H,23,26)
• InChIKey: ZHGIZFOQLGKLFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[1-(3-fluorobenzoyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[1-(3-fluorobenzoyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-(3-fluorobenzoyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.594509
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8096946
• LogD (pH = 7.4): -0.46016905
• Log P: 1.5520624
• Molar Refractivity: 102.7553 cm^3
• Polarizability: 39.16829 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.92
• LOG S: -2.71
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4