2-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)-5-methyl-1,3-benzoxazole

• ChemBase ID: 424126
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: c1(nc2c(o1)ccc(c2)C)N1CCN(CC2CCN(CC2)CCOC)CC1
• Canonical SMILES: COCCN1CCC(CC1)CN1CCN(CC1)c1nc2c(o1)ccc(c2)C
• InChI: InChI=1S/C21H32N4O2/c1-17-3-4-20-19(15-17)22-21(27-20)25-11-9-24(10-12-25)16-18-5-7-23(8-6-18)13-14-26-2/h3-4,15,18H,5-14,16H2,1-2H3
• InChIKey: IZISVZCEIRHFQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)-5-methyl-1,3-benzoxazole
• IUPAC Traditional name: 2-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)-5-methyl-1,3-benzoxazole
• Synonyms: 2-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)-5-methyl-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.8888645
• LogD (pH = 7.4): 0.39404255
• Log P: 2.9131317
• Molar Refractivity: 109.0289 cm^3
• Polarizability: 42.956326 Å^3
• Polar Surface Area: 44.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.57
• LOG S: -3.1
• Polar Surface Area: 44.98 Å^2
• Rotatable Bonds: 6