(3S,4R)-3-benzyl-4-methyl-1-[2-(methylamino)pyridine-4-carbonyl]piperidin-4-ol

• ChemBase ID: 338751
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: N1(C(=O)c2cc(ncc2)NC)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C20H25N3O2/c1-20(25)9-11-23(14-17(20)12-15-6-4-3-5-7-15)19(24)16-8-10-22-18(13-16)21-2/h3-8,10,13,17,25H,9,11-12,14H2,1-2H3,(H,21,22)/t17-,20+/m0/s1
• InChIKey: JQVCCEHWRYRNCR-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-benzyl-4-methyl-1-[2-(methylamino)pyridine-4-carbonyl]piperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-benzyl-4-methyl-1-[2-(methylamino)pyridine-4-carbonyl]piperidin-4-ol
• Synonyms: (3S*,4R*)-3-benzyl-4-methyl-1-[2-(methylamino)isonicotinoyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.696449
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6880299
• LogD (pH = 7.4): 1.7758812
• Log P: 1.777134
• Molar Refractivity: 100.7551 cm^3
• Polarizability: 37.618397 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.04
• LOG S: -3.42
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4