3,3-dimethyl-1-{2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl}urea

• ChemBase ID: 700429
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: C(=O)(NCC(=O)N1CCC(Oc2c(C)cccc2)CC1)N(C)C
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C17H25N3O3/c1-13-6-4-5-7-15(13)23-14-8-10-20(11-9-14)16(21)12-18-17(22)19(2)3/h4-7,14H,8-12H2,1-3H3,(H,18,22)
• InChIKey: XFJAOUPPMTWPFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-{2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl}urea
• IUPAC Traditional name: 3,3-dimethyl-1-{2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl}urea
• Synonyms: N,N-dimethyl-N'-{2-[4-(2-methylphenoxy)-1-piperidinyl]-2-oxoethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.705497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5912198
• LogD (pH = 7.4): 0.5912197
• Log P: 0.5912198
• Molar Refractivity: 88.5583 cm^3
• Polarizability: 34.025505 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.1
• LOG S: -3.32
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4