(3S,4S)-1-[2-(methylamino)pyridine-3-carbonyl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 735547
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: C(=O)(N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H23N3O2/c1-23-21-19(7-4-11-24-21)22(27)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,23,24)/t18-,20+/m0/s1
• InChIKey: QSGCASIVTKMTLT-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[2-(methylamino)pyridine-3-carbonyl]-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[2-(methylamino)pyridine-3-carbonyl]-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-{[2-(methylamino)pyridin-3-yl]carbonyl}-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.461481
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8176808
• LogD (pH = 7.4): 3.0309148
• Log P: 3.0345175
• Molar Refractivity: 107.8005 cm^3
• Polarizability: 41.453457 Å^3
• Polar Surface Area: 65.46 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: 2.93
• LOG S: -4.33
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3