(3S,4R)-1-(1-methanesulfonylpiperidin-4-yl)-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase ID: 540740
• Molecular Formular: C16H26N2O3S2
• Molecular Mass: 358.51924
• Monoisotopic Mass: 358.1384847
• SMILES: S(=O)(=O)(N1CCC(N2C[C@H]([C@H](c3c(ccs3)C)CC2)O)CC1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H26N2O3S2/c1-12-6-10-22-16(12)14-5-7-17(11-15(14)19)13-3-8-18(9-4-13)23(2,20)21/h6,10,13-15,19H,3-5,7-9,11H2,1-2H3/t14-,15-/m1/s1
• InChIKey: HKBZCAZFCNLWNH-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(1-methanesulfonylpiperidin-4-yl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-1-(1-methanesulfonylpiperidin-4-yl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4R*)-1'-(methylsulfonyl)-4-(3-methyl-2-thienyl)-1,4'-bipiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.351958
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0200858
• LogD (pH = 7.4): -0.2461237
• Log P: 0.63945085
• Molar Refractivity: 93.3678 cm^3
• Polarizability: 36.956448 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.87
• LOG S: -1.55
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2