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

• ChemBase ID: 649959
• Molecular Formular: C25H33N3O4
• Molecular Mass: 439.54722
• Monoisotopic Mass: 439.24710655
• SMILES: C(=O)(N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)Nc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cccc(c1)CCN1CCCC(C1)CN(C(=O)Nc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C25H33N3O4/c1-3-28(25(29)26-21-9-10-23-24(15-21)32-18-31-23)17-20-7-5-12-27(16-20)13-11-19-6-4-8-22(14-19)30-2/h4,6,8-10,14-15,20H,3,5,7,11-13,16-18H2,1-2H3,(H,26,29)
• InChIKey: IGLWZWTXNSJLGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.485905
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5534807
• LogD (pH = 7.4): 2.198978
• Log P: 3.689231
• Molar Refractivity: 125.9077 cm^3
• Polarizability: 48.213417 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.56
• LOG S: -4.58
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 6