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

• ChemBase ID: 713117
• Molecular Formular: C24H29FN4O2
• Molecular Mass: 424.5110632
• Monoisotopic Mass: 424.22745441
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C24H29FN4O2/c25-21-5-1-4-20(15-21)24(31)29-13-8-22(9-14-29)28-11-6-19(7-12-28)23(30)27-17-18-3-2-10-26-16-18/h1-5,10,15-16,19,22H,6-9,11-14,17H2,(H,27,30)
• InChIKey: KVPKDPIIOFJSKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.485263
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.931794
• LogD (pH = 7.4): -0.38249874
• Log P: 1.437391
• Molar Refractivity: 118.1538 cm^3
• Polarizability: 44.895454 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.12
• LOG S: -4.15
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5