N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[(2-methoxyphenyl)methyl]amino}piperidin-1-yl)benzamide

• ChemBase ID: 781511
• Molecular Formular: C28H31N3O4
• Molecular Mass: 473.56344
• Monoisotopic Mass: 473.23145649
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(NCc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CNC1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H31N3O4/c1-33-25-5-3-2-4-22(25)18-29-23-12-14-31(15-13-23)24-9-7-21(8-10-24)28(32)30-17-20-6-11-26-27(16-20)35-19-34-26/h2-11,16,23,29H,12-15,17-19H2,1H3,(H,30,32)
• InChIKey: UKLIJIVSLSQQMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[(2-methoxyphenyl)methyl]amino}piperidin-1-yl)benzamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[(2-methoxyphenyl)methyl]amino}piperidin-1-yl)benzamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-4-{4-[(2-methoxybenzyl)amino]-1-piperidinyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.680733
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6124228
• LogD (pH = 7.4): 1.962706
• Log P: 3.7138727
• Molar Refractivity: 136.0734 cm^3
• Polarizability: 52.149864 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.05
• LOG S: -5.76
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 7