(3R,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-cyclobutyl-3-methylpiperidin-4-ol

• ChemBase ID: 672753
• Molecular Formular: C17H23N3OS
• Molecular Mass: 317.44902
• Monoisotopic Mass: 317.15618337
• SMILES: c12c(nsn1)ccc(c2)CN1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H23N3OS/c1-12-10-20(8-7-17(12,21)14-3-2-4-14)11-13-5-6-15-16(9-13)19-22-18-15/h5-6,9,12,14,21H,2-4,7-8,10-11H2,1H3/t12-,17+/m1/s1
• InChIKey: SPQMKLKNSWAYPH-PXAZEXFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-cyclobutyl-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-cyclobutyl-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-cyclobutyl-3-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.281131
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43272287
• LogD (pH = 7.4): 2.2053275
• Log P: 3.0045695
• Molar Refractivity: 89.6564 cm^3
• Polarizability: 35.7342 Å^3
• Polar Surface Area: 49.25 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: 2.64
• LOG S: -2.76
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3