1-(4-{4-[2-(hydroxymethyl)piperidine-1-carbonyl]phenoxy}piperidin-1-yl)-3-methoxypropan-1-one

• ChemBase ID: 708110
• Molecular Formular: C22H32N2O5
• Molecular Mass: 404.49988
• Monoisotopic Mass: 404.23112213
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)CCOC)CC3)cc2)C(CO)CCCC1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCCC1CO
• InChI: InChI=1S/C22H32N2O5/c1-28-15-11-21(26)23-13-9-20(10-14-23)29-19-7-5-17(6-8-19)22(27)24-12-3-2-4-18(24)16-25/h5-8,18,20,25H,2-4,9-16H2,1H3
• InChIKey: SRQLBUGOGRPNGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{4-[2-(hydroxymethyl)piperidine-1-carbonyl]phenoxy}piperidin-1-yl)-3-methoxypropan-1-one
• IUPAC Traditional name: 1-(4-{4-[2-(hydroxymethyl)piperidine-1-carbonyl]phenoxy}piperidin-1-yl)-3-methoxypropan-1-one
• Synonyms: [1-(4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}benzoyl)-2-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093942
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6501896
• LogD (pH = 7.4): 0.6501898
• Log P: 0.6501898
• Molar Refractivity: 110.3726 cm^3
• Polarizability: 42.555645 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.76
• LOG S: -3.24
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 6