3-({1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl}formamido)propanamide

• ChemBase ID: 638819
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: N1(CC(C(=O)NCCC(=O)N)CCC1)C1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: NC(=O)CCNC(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H34N4O2/c24-22(28)7-10-25-23(29)19-6-3-11-27(16-19)20-8-12-26(13-9-20)21-14-17-4-1-2-5-18(17)15-21/h1-2,4-5,19-21H,3,6-16H2,(H2,24,28)(H,25,29)
• InChIKey: PATMMYLUHJHWSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl}formamido)propanamide
• IUPAC Traditional name: 3-({1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl}formamido)propanamide
• Synonyms: N-(3-amino-3-oxopropyl)-1'-(2,3-dihydro-1H-inden-2-yl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.608258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.7323112
• LogD (pH = 7.4): -2.292116
• Log P: 0.8835705
• Molar Refractivity: 115.3396 cm^3
• Polarizability: 44.762184 Å^3
• Polar Surface Area: 78.67 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: 1.37
• LOG S: -3.27
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6