4-(2-{4-[(5-cyclopentylthiophen-2-yl)methyl]piperazin-1-yl}ethyl)morpholine

• ChemBase ID: 522057
• Molecular Formular: C20H33N3OS
• Molecular Mass: 363.56052
• Monoisotopic Mass: 363.23443369
• SMILES: s1c(ccc1CN1CCN(CCN2CCOCC2)CC1)C1CCCC1
• Canonical SMILES: O1CCN(CC1)CCN1CCN(CC1)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C20H33N3OS/c1-2-4-18(3-1)20-6-5-19(25-20)17-23-11-9-21(10-12-23)7-8-22-13-15-24-16-14-22/h5-6,18H,1-4,7-17H2
• InChIKey: JAFJPSSMTKUVSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{4-[(5-cyclopentylthiophen-2-yl)methyl]piperazin-1-yl}ethyl)morpholine
• IUPAC Traditional name: 4-(2-{4-[(5-cyclopentylthiophen-2-yl)methyl]piperazin-1-yl}ethyl)morpholine
• Synonyms: 4-(2-{4-[(5-cyclopentyl-2-thienyl)methyl]piperazin-1-yl}ethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6203096
• LogD (pH = 7.4): 2.2729266
• Log P: 3.2776475
• Molar Refractivity: 106.086 cm^3
• Polarizability: 41.448048 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: 2.32
• LOG S: -2.82
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 6