1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one

• ChemBase ID: 459946
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: N1(C(=O)C(NC)(C)C)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CNC(C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2)(C)C
• InChI: InChI=1S/C20H26N2O2/c1-20(2,21-3)19(24)22-11-10-17(18(23)13-22)16-9-8-14-6-4-5-7-15(14)12-16/h4-9,12,17-18,21,23H,10-11,13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: KDHMYSBJQPMHGG-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one
• IUPAC Traditional name: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one
• Synonyms: (3S*,4S*)-1-[2-methyl-2-(methylamino)propanoyl]-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.462006
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.86720395
• LogD (pH = 7.4): 0.57147634
• Log P: 2.1907606
• Molar Refractivity: 96.1211 cm^3
• Polarizability: 38.90762 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.55
• LOG S: -3.76
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3