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

• ChemBase ID: 862565
• Molecular Formular: C24H31N3O5
• Molecular Mass: 441.52004
• Monoisotopic Mass: 441.22637111
• SMILES: C(=O)(N1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)Nc2ccc3c(c2)OCO3)C)ccc1OC
• InChI: InChI=1S/C24H31N3O5/c1-26(12-10-17-6-8-20(29-2)22(13-17)30-3)19-5-4-11-27(15-19)24(28)25-18-7-9-21-23(14-18)32-16-31-21/h6-9,13-14,19H,4-5,10-12,15-16H2,1-3H3,(H,25,28)
• InChIKey: VGFNABJRSOVLHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.476418
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.016989047
• LogD (pH = 7.4): 1.6206132
• Log P: 3.129997
• Molar Refractivity: 122.6823 cm^3
• Polarizability: 47.06232 Å^3
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.18
• LOG S: -3.67
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 5