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

• ChemBase ID: 821142
• Molecular Formular: C22H32N2O4
• Molecular Mass: 388.50048
• Monoisotopic Mass: 388.23620751
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)CCOC)CC3)cc2)CC(CCC1)C
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC(C1)C
• InChI: InChI=1S/C22H32N2O4/c1-17-4-3-12-24(16-17)22(26)18-5-7-19(8-6-18)28-20-9-13-23(14-10-20)21(25)11-15-27-2/h5-8,17,20H,3-4,9-16H2,1-2H3
• InChIKey: ANKDOMOKJXOSAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 2.25
• LOG S: -3.95
• Polar Surface Area: 59.08 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6454973
• LogD (pH = 7.4): 1.6454976
• Log P: 1.6454976
• Molar Refractivity: 108.8817 cm^3
• Polarizability: 41.913338 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6