1-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-3,3-dimethylurea

• ChemBase ID: 475418
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(CC(c2ccccc2)(c2ccccc2)CCC1)C(=O)CNC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-24(2)21(27)23-16-20(26)25-15-9-14-22(17-25,18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13H,9,14-17H2,1-2H3,(H,23,27)
• InChIKey: LFRIARGHAHLPTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-3,3-dimethylurea
• IUPAC Traditional name: 1-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-3,3-dimethylurea
• Synonyms: N'-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-N,N-dimethylurea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.164487
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.286535
• LogD (pH = 7.4): 2.286535
• Log P: 2.286535
• Molar Refractivity: 117.229 cm^3
• Polarizability: 41.159546 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.48
• LOG S: -4.53
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4