methyl 6-{[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]methyl}pyridine-2-carboxylate

• ChemBase ID: 682313
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: [C@H]1([C@@](CCN(C1)Cc1nc(C(=O)OC)ccc1)(O)C)CC(C)C
• Canonical SMILES: COC(=O)c1cccc(n1)CN1CC[C@@]([C@H](C1)CC(C)C)(C)O
• InChI: InChI=1S/C18H28N2O3/c1-13(2)10-14-11-20(9-8-18(14,3)22)12-15-6-5-7-16(19-15)17(21)23-4/h5-7,13-14,22H,8-12H2,1-4H3/t14-,18+/m0/s1
• InChIKey: SAAZBBIRXMQJFP-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-{[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]methyl}pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-{[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]methyl}pyridine-2-carboxylate
• Synonyms: methyl 6-{[(3S*,4R*)-4-hydroxy-3-isobutyl-4-methylpiperidin-1-yl]methyl}pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708822
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22955623
• LogD (pH = 7.4): 1.8672926
• Log P: 2.2218857
• Molar Refractivity: 90.1044 cm^3
• Polarizability: 35.52831 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.64
• LOG S: -1.93
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6