1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-5-phenylpentan-1-one

• ChemBase ID: 480193
• Molecular Formular: C19H29NO2
• Molecular Mass: 303.43906
• Monoisotopic Mass: 303.21982917
• SMILES: N1(C(=O)CCCCc2ccccc2)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C19H29NO2/c1-3-17-15-20(14-13-19(17,2)22)18(21)12-8-7-11-16-9-5-4-6-10-16/h4-6,9-10,17,22H,3,7-8,11-15H2,1-2H3/t17-,19+/m0/s1
• InChIKey: SMKMNFLJGBIFPF-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-5-phenylpentan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-5-phenylpentan-1-one
• Synonyms: (3S*,4R*)-3-ethyl-4-methyl-1-(5-phenylpentanoyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7081175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1076376
• LogD (pH = 7.4): 3.1076381
• Log P: 3.1076381
• Molar Refractivity: 90.1641 cm^3
• Polarizability: 35.29666 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.86
• LOG S: -4.71
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6