(3S,4S)-1-(3,3-dimethylbutyl)-4-(3-methoxyphenyl)piperidin-3-ol

• ChemBase ID: 515568
• Molecular Formular: C18H29NO2
• Molecular Mass: 291.42836
• Monoisotopic Mass: 291.21982917
• SMILES: [C@H]1(c2cc(OC)ccc2)[C@@H](CN(CC1)CCC(C)(C)C)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)CCC(C)(C)C
• InChI: InChI=1S/C18H29NO2/c1-18(2,3)9-11-19-10-8-16(17(20)13-19)14-6-5-7-15(12-14)21-4/h5-7,12,16-17,20H,8-11,13H2,1-4H3/t16-,17+/m0/s1
• InChIKey: IUEFBEFBJHTELF-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(3,3-dimethylbutyl)-4-(3-methoxyphenyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(3,3-dimethylbutyl)-4-(3-methoxyphenyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-(3,3-dimethylbutyl)-4-(3-methoxyphenyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.457553
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20215055
• LogD (pH = 7.4): 0.9549146
• Log P: 3.2177029
• Molar Refractivity: 87.4187 cm^3
• Polarizability: 34.453007 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.91
• LOG S: -3.65
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5