1-(3-methoxyphenyl)-3-{[1-(oxan-4-yl)piperidin-3-yl]methyl}urea

• ChemBase ID: 828964
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: N1(CC(CNC(=O)Nc2cc(OC)ccc2)CCC1)C1CCOCC1
• Canonical SMILES: COc1cccc(c1)NC(=O)NCC1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C19H29N3O3/c1-24-18-6-2-5-16(12-18)21-19(23)20-13-15-4-3-9-22(14-15)17-7-10-25-11-8-17/h2,5-6,12,15,17H,3-4,7-11,13-14H2,1H3,(H2,20,21,23)
• InChIKey: PBLHKCJWSVHFNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-3-{[1-(oxan-4-yl)piperidin-3-yl]methyl}urea
• IUPAC Traditional name: 1-(3-methoxyphenyl)-3-{[1-(oxan-4-yl)piperidin-3-yl]methyl}urea
• Synonyms: N-(3-methoxyphenyl)-N'-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-3-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.160568
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9897127
• LogD (pH = 7.4): -0.84832186
• Log P: 1.4335651
• Molar Refractivity: 99.6034 cm^3
• Polarizability: 38.040916 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.0
• LOG S: -5.15
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 5