1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(2-ethoxyethyl)piperidine-3-carboxamide

• ChemBase ID: 617425
• Molecular Formular: C24H37N3O2
• Molecular Mass: 399.56948
• Monoisotopic Mass: 399.28857744
• SMILES: N1(CC(C(=O)NCCOCC)CCC1)C1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: CCOCCNC(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H37N3O2/c1-2-29-15-11-25-24(28)21-8-5-12-27(18-21)22-9-13-26(14-10-22)23-16-19-6-3-4-7-20(19)17-23/h3-4,6-7,21-23H,2,5,8-18H2,1H3,(H,25,28)
• InChIKey: JLVYDEQHIJXOIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(2-ethoxyethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(2-ethoxyethyl)piperidine-3-carboxamide
• Synonyms: 1'-(2,3-dihydro-1H-inden-2-yl)-N-(2-ethoxyethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.792977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3305318
• LogD (pH = 7.4): -0.890337
• Log P: 2.2853496
• Molar Refractivity: 118.5255 cm^3
• Polarizability: 46.093113 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.14
• LOG S: -4.79
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7