1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-3-(pyrrolidine-1-carbonyl)piperazine

• ChemBase ID: 552107
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: C1(C(=O)N2CCCC2)NCCN(C1)Cc1cc(c(cc1)OC)COCC
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CCNC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H31N3O3/c1-3-26-15-17-12-16(6-7-19(17)25-2)13-22-11-8-21-18(14-22)20(24)23-9-4-5-10-23/h6-7,12,18,21H,3-5,8-11,13-15H2,1-2H3
• InChIKey: DBJZAMKARVVWMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-3-(pyrrolidine-1-carbonyl)piperazine
• IUPAC Traditional name: 1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-3-(pyrrolidine-1-carbonyl)piperazine
• Synonyms: 1-[3-(ethoxymethyl)-4-methoxybenzyl]-3-(1-pyrrolidinylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.388669
• LogD (pH = 7.4): 0.36777902
• Log P: 1.1897743
• Molar Refractivity: 103.1215 cm^3
• Polarizability: 40.272457 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.76
• LOG S: -3.34
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 7