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

• ChemBase ID: 541893
• Molecular Formular: C25H35N3O2
• Molecular Mass: 409.5643
• Monoisotopic Mass: 409.27292738
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)NCCc1ccccc1
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)NCCc1ccccc1)C
• InChI: InChI=1S/C25H35N3O2/c1-27(25(29)26-16-14-21-9-4-3-5-10-21)19-22-11-8-17-28(20-22)18-15-23-12-6-7-13-24(23)30-2/h3-7,9-10,12-13,22H,8,11,14-20H2,1-2H3,(H,26,29)
• InChIKey: NMWAGPXBHSEBKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.536861
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.54485714
• LogD (pH = 7.4): 2.1728735
• Log P: 3.7047553
• Molar Refractivity: 123.2014 cm^3
• Polarizability: 47.619617 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.73
• LOG S: -5.04
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 8