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

• ChemBase ID: 683403
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: C(=O)(NC1CN(Cc2cc(OC)ccc2)CCC1)NCc1ccccc1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)NCc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-26-20-11-5-9-18(13-20)15-24-12-6-10-19(16-24)23-21(25)22-14-17-7-3-2-4-8-17/h2-5,7-9,11,13,19H,6,10,12,14-16H2,1H3,(H2,22,23,25)
• InChIKey: CODHQPGJAMWXFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.906437
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.644467
• LogD (pH = 7.4): 2.3592975
• Log P: 2.8590024
• Molar Refractivity: 103.8547 cm^3
• Polarizability: 40.314857 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.8
• LOG S: -4.17
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6