3-methoxy-1-{4-[4-(1,2-oxazinane-2-carbonyl)phenoxy]piperidin-1-yl}propan-1-one

• ChemBase ID: 668208
• Molecular Formular: C20H28N2O5
• Molecular Mass: 376.44672
• Monoisotopic Mass: 376.19982201
• SMILES: C(=O)(N1OCCCC1)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCCO1
• InChI: InChI=1S/C20H28N2O5/c1-25-15-10-19(23)21-12-8-18(9-13-21)27-17-6-4-16(5-7-17)20(24)22-11-2-3-14-26-22/h4-7,18H,2-3,8-15H2,1H3
• InChIKey: LDIXRYGQRNXNDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1-{4-[4-(1,2-oxazinane-2-carbonyl)phenoxy]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-methoxy-1-{4-[4-(1,2-oxazinane-2-carbonyl)phenoxy]piperidin-1-yl}propan-1-one
• Synonyms: 2-(4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}benzoyl)-1,2-oxazinane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.98705894
• LogD (pH = 7.4): 0.98705906
• Log P: 0.98705906
• Molar Refractivity: 101.1593 cm^3
• Polarizability: 38.955585 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.39
• LOG S: -2.15
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 5