1-{4-[2-(azepane-1-carbonyl)phenoxy]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase ID: 428428
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: C(=O)(c1c(OC2CCN(C(=O)COC)CC2)cccc1)N1CCCCCC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H30N2O4/c1-26-16-20(24)22-14-10-17(11-15-22)27-19-9-5-4-8-18(19)21(25)23-12-6-2-3-7-13-23/h4-5,8-9,17H,2-3,6-7,10-16H2,1H3
• InChIKey: HULSNOBPOZSKQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(azepane-1-carbonyl)phenoxy]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC Traditional name: 1-{4-[2-(azepane-1-carbonyl)phenoxy]piperidin-1-yl}-2-methoxyethanone
• Synonyms: 1-(2-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzoyl)azepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.83546
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4880806
• LogD (pH = 7.4): 1.4880807
• Log P: 1.4880807
• Molar Refractivity: 104.3117 cm^3
• Polarizability: 40.078438 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.56
• LOG S: -2.22
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4