3-[3-(propan-2-yloxy)benzoyl]-1-(propane-2-sulfonyl)piperidine

• ChemBase ID: 793537
• Molecular Formular: C18H27NO4S
• Molecular Mass: 353.47628
• Monoisotopic Mass: 353.16607935
• SMILES: S(=O)(=O)(N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)C(C)C
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)S(=O)(=O)C(C)C)C
• InChI: InChI=1S/C18H27NO4S/c1-13(2)23-17-9-5-7-15(11-17)18(20)16-8-6-10-19(12-16)24(21,22)14(3)4/h5,7,9,11,13-14,16H,6,8,10,12H2,1-4H3
• InChIKey: XTEMXQHRURBBSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(propan-2-yloxy)benzoyl]-1-(propane-2-sulfonyl)piperidine
• IUPAC Traditional name: 3-(3-isopropoxybenzoyl)-1-(propane-2-sulfonyl)piperidine
• Synonyms: (3-isopropoxyphenyl)[1-(isopropylsulfonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.096756
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5888329
• LogD (pH = 7.4): 2.5888329
• Log P: 2.5888329
• Molar Refractivity: 94.9509 cm^3
• Polarizability: 37.74774 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.68
• LOG S: -3.4
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3