1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pent-4-en-1-one

• ChemBase ID: 691411
• Molecular Formular: C20H23NO2
• Molecular Mass: 309.40212
• Monoisotopic Mass: 309.17287898
• SMILES: N1(C(=O)CCC=C)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: C=CCCC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H23NO2/c1-2-3-8-20(23)21-12-11-18(19(22)14-21)17-10-9-15-6-4-5-7-16(15)13-17/h2,4-7,9-10,13,18-19,22H,1,3,8,11-12,14H2/t18-,19+/m0/s1
• InChIKey: WDEYSGNCGKUIHE-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pent-4-en-1-one
• IUPAC Traditional name: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pent-4-en-1-one
• Synonyms: (3S*,4S*)-4-(2-naphthyl)-1-pent-4-enoylpiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.462102
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9664648
• LogD (pH = 7.4): 2.966465
• Log P: 2.966465
• Molar Refractivity: 92.6526 cm^3
• Polarizability: 37.153282 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.93
• LOG S: -3.96
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4