(3S,4R)-4-methyl-3-(2-methylpropyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-4-ol

• ChemBase ID: 402298
• Molecular Formular: C21H35N3O
• Molecular Mass: 345.5221
• Monoisotopic Mass: 345.27801276
• SMILES: N1(C[C@@H]([C@@](CC1)(O)C)CC(C)C)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C21H35N3O/c1-17(2)13-19-16-24(12-8-21(19,3)25)20-6-10-23(11-7-20)15-18-5-4-9-22-14-18/h4-5,9,14,17,19-20,25H,6-8,10-13,15-16H2,1-3H3/t19-,21+/m0/s1
• InChIKey: VHJVFVBABVDOBT-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-4-ol
• IUPAC Traditional name: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-4-ol
• Synonyms: (3S*,4R*)-3-isobutyl-4-methyl-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.632244
• LogD (pH = 7.4): -0.92563224
• Log P: 1.9778925
• Molar Refractivity: 104.4244 cm^3
• Polarizability: 41.126736 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -1.51
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 5