1-(2-methoxyphenyl)-3-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}urea

• ChemBase ID: 523254
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: C(=O)(Nc1c(OC)cccc1)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C21H27N3O3/c1-26-18-9-5-7-16(13-18)14-24-12-6-8-17(15-24)22-21(25)23-19-10-3-4-11-20(19)27-2/h3-5,7,9-11,13,17H,6,8,12,14-15H2,1-2H3,(H2,22,23,25)
• InChIKey: HNERZDQRONLCKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-3-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}urea
• IUPAC Traditional name: 1-(2-methoxyphenyl)-3-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}urea
• Synonyms: N-[1-(3-methoxybenzyl)-3-piperidinyl]-N'-(2-methoxyphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.979778
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.81251895
• LogD (pH = 7.4): 2.518009
• Log P: 2.9944263
• Molar Refractivity: 107.2637 cm^3
• Polarizability: 40.97552 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.05
• LOG S: -4.5
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6