4-(2,2-dimethyl-3-{4-[(3-methylphenyl)methyl]piperazin-1-yl}propyl)morpholine

• ChemBase ID: 612111
• Molecular Formular: C21H35N3O
• Molecular Mass: 345.5221
• Monoisotopic Mass: 345.27801276
• SMILES: N1(CC(CN2CCOCC2)(C)C)CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C21H35N3O/c1-19-5-4-6-20(15-19)16-22-7-9-23(10-8-22)17-21(2,3)18-24-11-13-25-14-12-24/h4-6,15H,7-14,16-18H2,1-3H3
• InChIKey: SDPIRNWIWVMHQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2-dimethyl-3-{4-[(3-methylphenyl)methyl]piperazin-1-yl}propyl)morpholine
• IUPAC Traditional name: 4-(2,2-dimethyl-3-{4-[(3-methylphenyl)methyl]piperazin-1-yl}propyl)morpholine
• Synonyms: 4-{2,2-dimethyl-3-[4-(3-methylbenzyl)-1-piperazinyl]propyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5283813
• LogD (pH = 7.4): 1.68224
• Log P: 3.1069624
• Molar Refractivity: 106.4103 cm^3
• Polarizability: 41.722694 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: 4
• H Donor: 0
• Log P: 2.06
• LOG S: -2.47
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 6