1-(3-acetylphenyl)-3-(1-cycloheptylpiperidin-3-yl)urea

• ChemBase ID: 547421
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)C)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C21H31N3O2/c1-16(25)17-8-6-9-18(14-17)22-21(26)23-19-10-7-13-24(15-19)20-11-4-2-3-5-12-20/h6,8-9,14,19-20H,2-5,7,10-13,15H2,1H3,(H2,22,23,26)
• InChIKey: LUCOPYWIWSOUIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-acetylphenyl)-3-(1-cycloheptylpiperidin-3-yl)urea
• IUPAC Traditional name: 1-(3-acetylphenyl)-3-(1-cycloheptylpiperidin-3-yl)urea
• Synonyms: N-(3-acetylphenyl)-N'-(1-cycloheptyl-3-piperidinyl)urea

CALCULATED PROPERTIES

JChem

• Log P: 3.3867824
• Molar Refractivity: 105.7427 cm^3
• Polarizability: 40.40306 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.246218
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.297261
• LogD (pH = 7.4): 1.9713725

供应商提供(Chembridge)

• Log P: 4.38
• LOG S: -4.32
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2