N-(2-methoxyethyl)-1-{1-[(2-methoxyphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase ID: 417503
• Molecular Formular: C22H35N3O3
• Molecular Mass: 389.5316
• Monoisotopic Mass: 389.267842
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C22H35N3O3/c1-27-15-11-23-22(26)19-7-5-12-25(17-19)20-9-13-24(14-10-20)16-18-6-3-4-8-21(18)28-2/h3-4,6,8,19-20H,5,7,9-17H2,1-2H3,(H,23,26)
• InChIKey: YROBQDGMBJEYGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.861168
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2889092
• LogD (pH = 7.4): -1.3548342
• Log P: 1.3825535
• Molar Refractivity: 112.5053 cm^3
• Polarizability: 43.962227 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.69
• LOG S: -3.48
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 8