4-{4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}butan-2-ol

• ChemBase ID: 514729
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: C(=O)(c1c(OC2CCN(CCC(O)C)CC2)cccc1)N1CCCCC1
• Canonical SMILES: CC(CCN1CCC(CC1)Oc1ccccc1C(=O)N1CCCCC1)O
• InChI: InChI=1S/C21H32N2O3/c1-17(24)9-14-22-15-10-18(11-16-22)26-20-8-4-3-7-19(20)21(25)23-12-5-2-6-13-23/h3-4,7-8,17-18,24H,2,5-6,9-16H2,1H3
• InChIKey: GRJVFOGRDMYJBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}butan-2-ol
• IUPAC Traditional name: 4-{4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}butan-2-ol
• Synonyms: 4-{4-[2-(1-piperidinylcarbonyl)phenoxy]-1-piperidinyl}-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.622945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.296068
• LogD (pH = 7.4): 0.3868135
• Log P: 1.777172
• Molar Refractivity: 104.5626 cm^3
• Polarizability: 40.307 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -3.55
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6