4-cyclopentanecarbonyl-2-(4-methylpentyl)morpholine

• ChemBase ID: 690652
• Molecular Formular: C16H29NO2
• Molecular Mass: 267.40696
• Monoisotopic Mass: 267.21982917
• SMILES: N1(C(=O)C2CCCC2)CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)C1CCCC1)C
• InChI: InChI=1S/C16H29NO2/c1-13(2)6-5-9-15-12-17(10-11-19-15)16(18)14-7-3-4-8-14/h13-15H,3-12H2,1-2H3
• InChIKey: XNIMFTIMZSAXEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopentanecarbonyl-2-(4-methylpentyl)morpholine
• IUPAC Traditional name: 4-cyclopentanecarbonyl-2-(4-methylpentyl)morpholine
• Synonyms: 4-(cyclopentylcarbonyl)-2-(4-methylpentyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4273188
• LogD (pH = 7.4): 3.4273193
• Log P: 3.4273195
• Molar Refractivity: 77.2294 cm^3
• Polarizability: 30.6397 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.69
• LOG S: -3.17
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4