2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-N-methylpyridine-3-carboxamide

• ChemBase ID: 659705
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)c(C(=O)NC)cccn1
• Canonical SMILES: CNC(=O)c1cccnc1N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H23N3O2/c1-23-22(27)19-7-4-11-24-21(19)25-12-10-18(20(26)14-25)17-9-8-15-5-2-3-6-16(15)13-17/h2-9,11,13,18,20,26H,10,12,14H2,1H3,(H,23,27)/t18-,20+/m0/s1
• InChIKey: PVFZSVBUSRCUEX-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: 2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-N-methylpyridine-3-carboxamide
• Synonyms: 2-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]-N-methylnicotinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2
• Log P: 2.3
• LOG S: -3.8
• Polar Surface Area: 65.46 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.943331
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6564434
• LogD (pH = 7.4): 2.794012
• Log P: 2.7961073
• Molar Refractivity: 107.1386 cm^3
• Polarizability: 41.372875 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3