N-[(2-methylphenyl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 577603
• Molecular Formular: C25H34N4O
• Molecular Mass: 406.56366
• Monoisotopic Mass: 406.27326173
• SMILES: N1(CC(C(=O)NCc2c(C)cccc2)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCc1ccccc1C
• InChI: InChI=1S/C25H34N4O/c1-20-5-2-3-6-22(20)17-27-25(30)23-7-4-14-29(19-23)24-10-15-28(16-11-24)18-21-8-12-26-13-9-21/h2-3,5-6,8-9,12-13,23-24H,4,7,10-11,14-19H2,1H3,(H,27,30)
• InChIKey: MPJVBBNKMPIIBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methylphenyl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[(2-methylphenyl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-(2-methylbenzyl)-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.864812
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.065956
• LogD (pH = 7.4): -0.15716194
• Log P: 2.6074224
• Molar Refractivity: 122.4955 cm^3
• Polarizability: 47.549667 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: 2.38
• LOG S: -2.9
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6