4-(2-{2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}phenyl)morpholine

• ChemBase ID: 572856
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: C(=O)(c1c(N2CCOCC2)cccc1)N1C(CCn2cncc2)CCCC1
• Canonical SMILES: O=C(c1ccccc1N1CCOCC1)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C21H28N4O2/c26-21(19-6-1-2-7-20(19)24-13-15-27-16-14-24)25-10-4-3-5-18(25)8-11-23-12-9-22-17-23/h1-2,6-7,9,12,17-18H,3-5,8,10-11,13-16H2
• InChIKey: UBJXPOAYQCHQTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}phenyl)morpholine
• IUPAC Traditional name: 4-(2-{2-[2-(imidazol-1-yl)ethyl]piperidine-1-carbonyl}phenyl)morpholine
• Synonyms: 4-[2-({2-[2-(1H-imidazol-1-yl)ethyl]-1-piperidinyl}carbonyl)phenyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5049739
• LogD (pH = 7.4): 1.9691466
• Log P: 2.0378015
• Molar Refractivity: 107.051 cm^3
• Polarizability: 40.20202 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.21
• LOG S: -3.38
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5