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

• ChemBase ID: 714092
• Molecular Formular: C21H35N3O3
• Molecular Mass: 377.5209
• Monoisotopic Mass: 377.267842
• SMILES: N1(C(=O)NCCCC)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: CCCCNC(=O)N1CCCC(C1)N(CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C21H35N3O3/c1-5-6-12-22-21(25)24-13-7-8-18(16-24)23(2)14-11-17-9-10-19(26-3)20(15-17)27-4/h9-10,15,18H,5-8,11-14,16H2,1-4H3,(H,22,25)
• InChIKey: KCAGIGFXMUOQKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.77
• LOG S: -3.87
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 109.2306 cm^3
• Polarizability: 42.368477 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 15.549731
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33389655
• LogD (pH = 7.4): 1.303703
• Log P: 2.8130941