4-{3-[2-(3-hydroxypropyl)piperidine-1-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase ID: 644845
• Molecular Formular: C20H31NO3
• Molecular Mass: 333.46504
• Monoisotopic Mass: 333.23039386
• SMILES: C(=O)(N1C(CCCO)CCCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: OCCCC1CCCCN1C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H31NO3/c1-20(2,24)12-11-16-7-5-8-17(15-16)19(23)21-13-4-3-9-18(21)10-6-14-22/h5,7-8,15,18,22,24H,3-4,6,9-14H2,1-2H3
• InChIKey: LKMJNTVAHHQFQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[2-(3-hydroxypropyl)piperidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC Traditional name: 4-{3-[2-(3-hydroxypropyl)piperidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• Synonyms: 4-(3-{[2-(3-hydroxypropyl)-1-piperidinyl]carbonyl}phenyl)-2-methyl-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.285141
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7316234
• LogD (pH = 7.4): 2.7316236
• Log P: 2.7316236
• Molar Refractivity: 97.7732 cm^3
• Polarizability: 37.530254 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.51
• LOG S: -2.92
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 7