3-(2H-1,3-benzodioxol-5-yl)-1-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-1-methylurea

• ChemBase ID: 483368
• Molecular Formular: C24H31N3O4
• Molecular Mass: 425.52064
• Monoisotopic Mass: 425.23145649
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)Nc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)Nc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C24H31N3O4/c1-26(24(28)25-20-9-10-22-23(14-20)31-17-30-22)15-18-6-5-12-27(16-18)13-11-19-7-3-4-8-21(19)29-2/h3-4,7-10,14,18H,5-6,11-13,15-17H2,1-2H3,(H,25,28)
• InChIKey: MIPHWIKOSFBHRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-1-methylurea
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-1-methylurea
• Synonyms: N'-1,3-benzodioxol-5-yl-N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.50864
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.17252502
• LogD (pH = 7.4): 1.8005409
• Log P: 3.332423
• Molar Refractivity: 121.1591 cm^3
• Polarizability: 46.37398 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.96
• LOG S: -4.37
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 6