N-[(2-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase ID: 638397
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: N1(CC(C(=O)NCc2c(OC)cccc2)CCC1)C1CCN(CC1)C
• Canonical SMILES: COc1ccccc1CNC(=O)C1CCCN(C1)C1CCN(CC1)C
• InChI: InChI=1S/C20H31N3O2/c1-22-12-9-18(10-13-22)23-11-5-7-17(15-23)20(24)21-14-16-6-3-4-8-19(16)25-2/h3-4,6,8,17-18H,5,7,9-15H2,1-2H3,(H,21,24)
• InChIKey: NZLGAWKPEIDQKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[(2-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• Synonyms: N-(2-methoxybenzyl)-1'-methyl-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.703185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6961043
• LogD (pH = 7.4): -1.5199457
• Log P: 1.429529
• Molar Refractivity: 101.4618 cm^3
• Polarizability: 39.589737 Å^3
• Polar Surface Area: 44.81 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: 1.62
• LOG S: -1.88
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4