4-{2-[1-(morpholine-4-carbonyl)piperidin-2-yl]ethyl}phenol

• ChemBase ID: 692834
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: C(=O)(N1C(CCc2ccc(cc2)O)CCCC1)N1CCOCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)N1CCOCC1
• InChI: InChI=1S/C18H26N2O3/c21-17-8-5-15(6-9-17)4-7-16-3-1-2-10-20(16)18(22)19-11-13-23-14-12-19/h5-6,8-9,16,21H,1-4,7,10-14H2
• InChIKey: VPYQDFRJIVEKDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[1-(morpholine-4-carbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC Traditional name: 4-{2-[1-(morpholine-4-carbonyl)piperidin-2-yl]ethyl}phenol
• Synonyms: 4-{2-[1-(4-morpholinylcarbonyl)-2-piperidinyl]ethyl}phenol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.505603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3765976
• LogD (pH = 7.4): 2.3732684
• Log P: 2.3766408
• Molar Refractivity: 89.5656 cm^3
• Polarizability: 34.6136 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.42
• LOG S: -3.01