{2-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-oxoethyl}urea

• ChemBase ID: 841193
• Molecular Formular: C13H25N3O4
• Molecular Mass: 287.3553
• Monoisotopic Mass: 287.1845063
• SMILES: N1(C(=O)CNC(=O)N)CC(CO)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CO)CCCN(C1)C(=O)CNC(=O)N
• InChI: InChI=1S/C13H25N3O4/c1-20-7-3-5-13(10-17)4-2-6-16(9-13)11(18)8-15-12(14)19/h17H,2-10H2,1H3,(H3,14,15,19)
• InChIKey: GJNWILFRBYQHKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-oxoethyl}urea
• IUPAC Traditional name: 2-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-oxoethylurea
• Synonyms: N-{2-[3-(hydroxymethyl)-3-(3-methoxypropyl)-1-piperidinyl]-2-oxoethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.691115
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6136111
• LogD (pH = 7.4): -1.6136111
• Log P: -1.6136111
• Molar Refractivity: 74.4078 cm^3
• Polarizability: 28.899466 Å^3
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.55
• LOG S: -1.28
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 7