1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}azepane

• ChemBase ID: 787007
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N2CCCCCC2)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCCCC1)C1CC1
• InChI: InChI=1S/C22H30N2O3/c25-21(23-13-3-1-2-4-14-23)18-7-9-19(10-8-18)27-20-11-15-24(16-12-20)22(26)17-5-6-17/h7-10,17,20H,1-6,11-16H2
• InChIKey: OUFPJIOQHOCFJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}azepane
• IUPAC Traditional name: 1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}azepane
• Synonyms: 1-(4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzoyl)azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.441998
• LogD (pH = 7.4): 2.4419985
• Log P: 2.4419985
• Molar Refractivity: 105.2575 cm^3
• Polarizability: 40.483727 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.59
• LOG S: -3.82
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4