(3S,4R)-4-methyl-3-(2-methylpropyl)-1-(2-propylpyridine-4-carbonyl)piperidin-4-ol

• ChemBase ID: 716100
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: N1(C(=O)c2cc(ncc2)CCC)C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CCCc1nccc(c1)C(=O)N1CC[C@@]([C@H](C1)CC(C)C)(C)O
• InChI: InChI=1S/C19H30N2O2/c1-5-6-17-12-15(7-9-20-17)18(22)21-10-8-19(4,23)16(13-21)11-14(2)3/h7,9,12,14,16,23H,5-6,8,10-11,13H2,1-4H3/t16-,19+/m0/s1
• InChIKey: TUOGSJAUOCJLRD-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-(2-propylpyridine-4-carbonyl)piperidin-4-ol
• IUPAC Traditional name: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-(2-propylpyridine-4-carbonyl)piperidin-4-ol
• Synonyms: (3S*,4R*)-3-isobutyl-4-methyl-1-(2-propylisonicotinoyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.707141
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5748236
• LogD (pH = 7.4): 2.5840378
• Log P: 2.5841568
• Molar Refractivity: 93.1218 cm^3
• Polarizability: 36.01462 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.69
• LOG S: -3.82
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5