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

• ChemBase ID: 401900
• Molecular Formular: C24H33N3O3
• Molecular Mass: 411.53712
• Monoisotopic Mass: 411.25219193
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)N(CC1CCCN(C1)CCc1ccccc1OC)C
• InChI: InChI=1S/C24H33N3O3/c1-26(24(28)25-21-10-6-11-22(16-21)29-2)17-19-8-7-14-27(18-19)15-13-20-9-4-5-12-23(20)30-3/h4-6,9-12,16,19H,7-8,13-15,17-18H2,1-3H3,(H,25,28)
• InChIKey: ABJSREYYGHZJPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.026815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39162052
• LogD (pH = 7.4): 2.019636
• Log P: 3.5515182
• Molar Refractivity: 121.8554 cm^3
• Polarizability: 46.427513 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.52
• LOG S: -4.75
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6