N-(2H-1,3-benzodioxol-5-yl)-4-{2-[benzyl(methyl)carbamoyl]ethyl}piperidine-1-carboxamide

• ChemBase ID: 723548
• Molecular Formular: C24H29N3O4
• Molecular Mass: 423.50476
• Monoisotopic Mass: 423.21580642
• SMILES: C(=O)(N1CCC(CCC(=O)N(Cc2ccccc2)C)CC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: CN(C(=O)CCC1CCN(CC1)C(=O)Nc1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C24H29N3O4/c1-26(16-19-5-3-2-4-6-19)23(28)10-7-18-11-13-27(14-12-18)24(29)25-20-8-9-21-22(15-20)31-17-30-21/h2-6,8-9,15,18H,7,10-14,16-17H2,1H3,(H,25,29)
• InChIKey: IZHXDHUIUJSMPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-4-{2-[benzyl(methyl)carbamoyl]ethyl}piperidine-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-4-{2-[benzyl(methyl)carbamoyl]ethyl}piperidine-1-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-4-{3-[benzyl(methyl)amino]-3-oxopropyl}-1-piperidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.11
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.33

JChem

• Molar Refractivity: 118.9442 cm^3
• Polarizability: 45.45916 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.48606
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0191596
• LogD (pH = 7.4): 3.0191593
• Log P: 3.0191598