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

• ChemBase ID: 553599
• Molecular Formular: C18H27NO3
• Molecular Mass: 305.41188
• Monoisotopic Mass: 305.19909373
• SMILES: C(=O)(N1C(CO)CCCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: OCC1CCCCN1C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H27NO3/c1-18(2,22)10-9-14-6-5-7-15(12-14)17(21)19-11-4-3-8-16(19)13-20/h5-7,12,16,20,22H,3-4,8-11,13H2,1-2H3
• InChIKey: HXJRIVWKPZKEGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.914543
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1543012
• LogD (pH = 7.4): 2.1543012
• Log P: 2.1543012
• Molar Refractivity: 88.2632 cm^3
• Polarizability: 33.848377 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.76
• LOG S: -2.08
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5