3-(2,3-dihydro-1H-inden-2-yl)-1-[3-(piperidine-1-carbonyl)phenyl]urea

• ChemBase ID: 842517
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: C(=O)(N1CCCCC1)c1cc(NC(=O)NC2Cc3c(C2)cccc3)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)N1CCCCC1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H25N3O2/c26-21(25-11-4-1-5-12-25)18-9-6-10-19(15-18)23-22(27)24-20-13-16-7-2-3-8-17(16)14-20/h2-3,6-10,15,20H,1,4-5,11-14H2,(H2,23,24,27)
• InChIKey: XHPFIBQZPJQDIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-inden-2-yl)-1-[3-(piperidine-1-carbonyl)phenyl]urea
• IUPAC Traditional name: 3-(2,3-dihydro-1H-inden-2-yl)-1-[3-(piperidine-1-carbonyl)phenyl]urea
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-N'-[3-(piperidin-1-ylcarbonyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.190386
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.362235
• LogD (pH = 7.4): 3.3622346
• Log P: 3.362235
• Molar Refractivity: 107.8556 cm^3
• Polarizability: 40.196606 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.99
• LOG S: -4.4
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3