(3S,4S)-1-(1-methyl-1H-pyrrole-2-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 434914
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: C(=O)(N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)c1n(ccc1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1cccn1C
• InChI: InChI=1S/C21H22N2O2/c1-22-11-4-7-19(22)21(25)23-12-10-18(20(24)14-23)17-9-8-15-5-2-3-6-16(15)13-17/h2-9,11,13,18,20,24H,10,12,14H2,1H3/t18-,20+/m0/s1
• InChIKey: UMFUINCCSFEWQU-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(1-methyl-1H-pyrrole-2-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.461417
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7585156
• LogD (pH = 7.4): 2.7585156
• Log P: 2.7585156
• Molar Refractivity: 98.9831 cm^3
• Polarizability: 38.849712 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.45
• LOG S: -2.88
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 2