1-{1-[(3-fluorophenyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 778939
• Molecular Formular: C24H31FN4O
• Molecular Mass: 410.5275432
• Monoisotopic Mass: 410.24818985
• SMILES: N1(C2CCN(Cc3cc(F)ccc3)CC2)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C24H31FN4O/c25-22-5-1-3-19(15-22)18-28-11-8-23(9-12-28)29-13-6-21(7-14-29)24(30)27-17-20-4-2-10-26-16-20/h1-5,10,15-16,21,23H,6-9,11-14,17-18H2,(H,27,30)
• InChIKey: HZKFIBUKKRYWGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.451837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4608195
• LogD (pH = 7.4): -0.40308058
• Log P: 2.0807955
• Molar Refractivity: 117.8247 cm^3
• Polarizability: 45.411083 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -3.14
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6