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

• ChemBase ID: 356235
• Molecular Formular: C24H31FN4O
• Molecular Mass: 410.5275432
• Monoisotopic Mass: 410.24818985
• SMILES: N1(CC(C(=O)NCc2cc(F)ccc2)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C24H31FN4O/c25-22-5-1-3-20(15-22)16-27-24(30)21-4-2-12-29(18-21)23-8-13-28(14-9-23)17-19-6-10-26-11-7-19/h1,3,5-7,10-11,15,21,23H,2,4,8-9,12-14,16-18H2,(H,27,30)
• InChIKey: XMTVOBZSPRCXBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.035512
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4353306
• LogD (pH = 7.4): -0.5093326
• Log P: 2.236703
• Molar Refractivity: 117.6707 cm^3
• Polarizability: 45.410828 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: 1.97
• LOG S: -2.58
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6