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

• ChemBase ID: 459624
• Molecular Formular: C23H36N4O
• Molecular Mass: 384.55814
• Monoisotopic Mass: 384.28891179
• SMILES: N1(CC(C(=O)NCCCN)CCC1)C1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: NCCCNC(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H36N4O/c24-10-4-11-25-23(28)20-7-3-12-27(17-20)21-8-13-26(14-9-21)22-15-18-5-1-2-6-19(18)16-22/h1-2,5-6,20-22H,3-4,7-17,24H2,(H,25,28)
• InChIKey: BGKZEVOCTXYINY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.96128
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -7.385924
• LogD (pH = 7.4): -4.2216415
• Log P: 1.238493
• Molar Refractivity: 115.5486 cm^3
• Polarizability: 45.09642 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.1
• LOG S: -3.8
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6