N-benzyl-3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidine-1-carboxamide

• ChemBase ID: 328981
• Molecular Formular: C24H33N3O3
• Molecular Mass: 411.53712
• Monoisotopic Mass: 411.25219193
• SMILES: N1(C(=O)NCc2ccccc2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)NCc2ccccc2)C)ccc1OC
• InChI: InChI=1S/C24H33N3O3/c1-26(15-13-19-11-12-22(29-2)23(16-19)30-3)21-10-7-14-27(18-21)24(28)25-17-20-8-5-4-6-9-20/h4-6,8-9,11-12,16,21H,7,10,13-15,17-18H2,1-3H3,(H,25,28)
• InChIKey: SPGJFYXTTWSFBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.255656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06667768
• LogD (pH = 7.4): 1.7042772
• Log P: 3.2136683
• Molar Refractivity: 119.9696 cm^3
• Polarizability: 46.437447 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.06
• LOG S: -4.47
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6