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

• ChemBase ID: 715877
• Molecular Formular: C24H36N4O2
• Molecular Mass: 412.56824
• Monoisotopic Mass: 412.28382641
• SMILES: N1(CC(C(=O)NCC(=O)N(C)C)CCC1)C1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)NCC(=O)N(C)C
• InChI: InChI=1S/C24H36N4O2/c1-26(2)23(29)16-25-24(30)20-8-5-11-28(17-20)21-9-12-27(13-10-21)22-14-18-6-3-4-7-19(18)15-22/h3-4,6-7,20-22H,5,8-17H2,1-2H3,(H,25,30)
• InChIKey: PYJAXSHSLSFCGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.143244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.532281
• LogD (pH = 7.4): -2.1056173
• Log P: 1.0939099
• Molar Refractivity: 120.4336 cm^3
• Polarizability: 46.6043 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -3.93
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5