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

• ChemBase ID: 692012
• Molecular Formular: C24H39N3O2
• Molecular Mass: 401.58536
• Monoisotopic Mass: 401.3042275
• SMILES: N1(C2CCN(Cc3c(C)cccc3)CC2)CCC(C(=O)NCCCOCC)CC1
• Canonical SMILES: CCOCCCNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C24H39N3O2/c1-3-29-18-6-13-25-24(28)21-9-16-27(17-10-21)23-11-14-26(15-12-23)19-22-8-5-4-7-20(22)2/h4-5,7-8,21,23H,3,6,9-19H2,1-2H3,(H,25,28)
• InChIKey: PSOJOHRWARYPQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.01614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9992728
• LogD (pH = 7.4): -0.51415646
• Log P: 2.3145063
• Molar Refractivity: 120.8513 cm^3
• Polarizability: 46.903828 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.1
• LOG S: -3.15
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7