1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}butan-1-one

• ChemBase ID: 337082
• Molecular Formular: C19H27NO3
• Molecular Mass: 317.42258
• Monoisotopic Mass: 317.19909373
• SMILES: N1(C(=O)CCC)CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CCCC(=O)N1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C19H27NO3/c1-4-7-18(21)20-11-6-9-16(13-20)19(22)15-8-5-10-17(12-15)23-14(2)3/h5,8,10,12,14,16H,4,6-7,9,11,13H2,1-3H3
• InChIKey: QTOVTNZCMIHRFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}butan-1-one
• IUPAC Traditional name: 1-[3-(3-isopropoxybenzoyl)piperidin-1-yl]butan-1-one
• Synonyms: (1-butyryl-3-piperidinyl)(3-isopropoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.246958
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.161137
• LogD (pH = 7.4): 3.161137
• Log P: 3.161137
• Molar Refractivity: 91.1628 cm^3
• Polarizability: 35.473824 Å^3
• Polar Surface Area: 46.61 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 3.43
• LOG S: -3.4
• Polar Surface Area: 46.61 Å^2