(3R,4R)-4-cyclobutyl-1-(4-methanesulfonylbenzoyl)-3-methylpiperidin-4-ol

• ChemBase ID: 730377
• Molecular Formular: C18H25NO4S
• Molecular Mass: 351.4604
• Monoisotopic Mass: 351.15042929
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)C)cc2)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)C(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H25NO4S/c1-13-12-19(11-10-18(13,21)15-4-3-5-15)17(20)14-6-8-16(9-7-14)24(2,22)23/h6-9,13,15,21H,3-5,10-12H2,1-2H3/t13-,18+/m1/s1
• InChIKey: GRFUDNMTFNMTMU-ACJLOTCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-cyclobutyl-1-(4-methanesulfonylbenzoyl)-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-4-cyclobutyl-1-(4-methanesulfonylbenzoyl)-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-4-cyclobutyl-3-methyl-1-[4-(methylsulfonyl)benzoyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.279445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0578445
• LogD (pH = 7.4): 1.0578445
• Log P: 1.0578446
• Molar Refractivity: 93.5067 cm^3
• Polarizability: 36.74162 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.69
• LOG S: -2.35
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3