1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase ID: 504184
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1c(n[nH]c1C)CCC(=O)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C21H24N4O2/c1-14-22-20(24-23-14)8-9-21(27)25-11-10-18(19(26)13-25)17-7-6-15-4-2-3-5-16(15)12-17/h2-7,12,18-19,26H,8-11,13H2,1H3,(H,22,23,24)/t18-,19+/m0/s1
• InChIKey: SZTZIFKRBYHVIW-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• Synonyms: (3S*,4S*)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.131253
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1140304
• LogD (pH = 7.4): 2.1070547
• Log P: 2.1148264
• Molar Refractivity: 105.0138 cm^3
• Polarizability: 40.941868 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.54
• LOG S: -3.18
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4