4-[3-(4-ethoxypiperidine-1-carbonyl)phenyl]-2-methylbutan-2-ol

• ChemBase ID: 489961
• Molecular Formular: C19H29NO3
• Molecular Mass: 319.43846
• Monoisotopic Mass: 319.21474379
• SMILES: C(=O)(N1CCC(CC1)OCC)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CCOC1CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H29NO3/c1-4-23-17-9-12-20(13-10-17)18(21)16-7-5-6-15(14-16)8-11-19(2,3)22/h5-7,14,17,22H,4,8-13H2,1-3H3
• InChIKey: ZJRSXVYLZUKFAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.252264
• LogD (pH = 7.4): 2.252264
• Log P: 2.252264
• Molar Refractivity: 93.3828 cm^3
• Polarizability: 35.761574 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -2.83
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6