1-(1-acetylpiperidin-3-yl)-3-(3-chloro-2-propoxyphenyl)urea

• ChemBase ID: 441424
• Molecular Formular: C17H24ClN3O3
• Molecular Mass: 353.84376
• Monoisotopic Mass: 353.15061932
• SMILES: N1(C(=O)C)CC(NC(=O)Nc2c(c(Cl)ccc2)OCCC)CCC1
• Canonical SMILES: CCCOc1c(cccc1Cl)NC(=O)NC1CCCN(C1)C(=O)C
• InChI: InChI=1S/C17H24ClN3O3/c1-3-10-24-16-14(18)7-4-8-15(16)20-17(23)19-13-6-5-9-21(11-13)12(2)22/h4,7-8,13H,3,5-6,9-11H2,1-2H3,(H2,19,20,23)
• InChIKey: RNMBXIDTHLQGQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-acetylpiperidin-3-yl)-3-(3-chloro-2-propoxyphenyl)urea
• IUPAC Traditional name: 1-(1-acetylpiperidin-3-yl)-3-(3-chloro-2-propoxyphenyl)urea
• Synonyms: N-(1-acetylpiperidin-3-yl)-N'-(3-chloro-2-propoxyphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.811835
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1378937
• LogD (pH = 7.4): 2.137878
• Log P: 2.137894
• Molar Refractivity: 94.5365 cm^3
• Polarizability: 36.01146 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.13
• LOG S: -4.45
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5