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

• ChemBase ID: 398379
• Molecular Formular: C21H33NO3
• Molecular Mass: 347.49162
• Monoisotopic Mass: 347.24604392
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H33NO3/c1-21(2,24)12-11-17-7-4-10-19(15-17)20(23)22-13-5-8-18(16-22)9-6-14-25-3/h4,7,10,15,18,24H,5-6,8-9,11-14,16H2,1-3H3
• InChIKey: JMNJLNRQZDXCFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 39.444855 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.385123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.245194
• LogD (pH = 7.4): 3.2451942
• Log P: 3.2451942
• Molar Refractivity: 102.6542 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 1
• Log P: 1.98
• LOG S: -3.42