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

• ChemBase ID: 827268
• Molecular Formular: C25H39N3O
• Molecular Mass: 397.59666
• Monoisotopic Mass: 397.30931288
• SMILES: C(=O)(C1CN(C2CCN(C3Cc4c(C3)cccc4)CC2)CCC1)NC(CC)CC
• Canonical SMILES: CCC(NC(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)CC
• InChI: InChI=1S/C25H39N3O/c1-3-22(4-2)26-25(29)21-10-7-13-28(18-21)23-11-14-27(15-12-23)24-16-19-8-5-6-9-20(19)17-24/h5-6,8-9,21-24H,3-4,7,10-18H2,1-2H3,(H,26,29)
• InChIKey: DHWUSBUWEZQFTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.922112
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7938204
• LogD (pH = 7.4): 0.6782252
• Log P: 3.7939448
• Molar Refractivity: 120.9488 cm^3
• Polarizability: 47.26287 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.4
• LOG S: -5.86
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6