2-methyl-4-[3-(2-methylpiperidine-1-carbonyl)phenyl]butan-2-ol

• ChemBase ID: 714526
• Molecular Formular: C18H27NO2
• Molecular Mass: 289.41248
• Monoisotopic Mass: 289.20417911
• SMILES: C(=O)(N1C(C)CCCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CC1CCCCN1C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H27NO2/c1-14-7-4-5-12-19(14)17(20)16-9-6-8-15(13-16)10-11-18(2,3)21/h6,8-9,13-14,21H,4-5,7,10-12H2,1-3H3
• InChIKey: IXGPYJRBHUNKNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.29
• LOG S: -3.27
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1

JChem

• Molar Refractivity: 86.7195 cm^3
• Polarizability: 33.22968 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.385123
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.201211
• LogD (pH = 7.4): 3.2012112
• Log P: 3.2012112