1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-(4-methylphenyl)piperazine

• ChemBase ID: 388079
• Molecular Formular: C19H31N3O
• Molecular Mass: 317.46894
• Monoisotopic Mass: 317.24671263
• SMILES: N1(c2ccc(cc2)C)CCN(CC2CN(CC2)CCOC)CC1
• Canonical SMILES: COCCN1CCC(C1)CN1CCN(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C19H31N3O/c1-17-3-5-19(6-4-17)22-11-9-21(10-12-22)16-18-7-8-20(15-18)13-14-23-2/h3-6,18H,7-16H2,1-2H3
• InChIKey: BIWBYAUSDUDHMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-(4-methylphenyl)piperazine
• IUPAC Traditional name: 1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-(4-methylphenyl)piperazine
• Synonyms: 1-{[1-(2-methoxyethyl)-3-pyrrolidinyl]methyl}-4-(4-methylphenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.5811715
• LogD (pH = 7.4): 0.11930354
• Log P: 2.47925
• Molar Refractivity: 98.1907 cm^3
• Polarizability: 37.636856 Å^3
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.19
• LOG S: -1.61
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 5