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

• ChemBase ID: 628871
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: N1(C(=O)NCC=C)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: C=CCNC(=O)N1CCCC(C1)N(CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C20H31N3O3/c1-5-11-21-20(24)23-12-6-7-17(15-23)22(2)13-10-16-8-9-18(25-3)19(14-16)26-4/h5,8-9,14,17H,1,6-7,10-13,15H2,2-4H3,(H,21,24)
• InChIKey: YLCGNSFZSBMIAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.32772
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9265457
• LogD (pH = 7.4): 0.71105385
• Log P: 2.220445
• Molar Refractivity: 104.5197 cm^3
• Polarizability: 40.285553 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: 3.03
• LOG S: -3.27
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6