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

• ChemBase ID: 426908
• Molecular Formular: C22H35N3O
• Molecular Mass: 357.5328
• Monoisotopic Mass: 357.27801276
• SMILES: N1(CC(C(=O)NCc2c(C)cccc2)CCC1)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)NCc1ccccc1C
• InChI: InChI=1S/C22H35N3O/c1-17(2)24-13-10-21(11-14-24)25-12-6-9-20(16-25)22(26)23-15-19-8-5-4-7-18(19)3/h4-5,7-8,17,20-21H,6,9-16H2,1-3H3,(H,23,26)
• InChIKey: QLRXRIJGYXFWAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.760194
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6968222
• LogD (pH = 7.4): -0.26437515
• Log P: 2.8740046
• Molar Refractivity: 109.2072 cm^3
• Polarizability: 42.541767 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.29
• LOG S: -2.92
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4