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

• ChemBase ID: 693527
• Molecular Formular: C21H35N3O3
• Molecular Mass: 377.5209
• Monoisotopic Mass: 377.267842
• SMILES: C(=O)(N1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)NC(C)(C)C
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)NC(C)(C)C)C)ccc1OC
• InChI: InChI=1S/C21H35N3O3/c1-21(2,3)22-20(25)24-12-7-8-17(15-24)23(4)13-11-16-9-10-18(26-5)19(14-16)27-6/h9-10,14,17H,7-8,11-13,15H2,1-6H3,(H,22,25)
• InChIKey: RGLZNFGEIDPESY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.353687
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6038359
• LogD (pH = 7.4): 1.0337638
• Log P: 2.5431547
• Molar Refractivity: 109.1626 cm^3
• Polarizability: 42.368477 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 3.42
• LOG S: -4.13