ethyl 2-{1-[4-(propan-2-yl)benzoyl]piperidin-2-yl}acetate

• ChemBase ID: 752291
• Molecular Formular: C19H27NO3
• Molecular Mass: 317.42258
• Monoisotopic Mass: 317.19909373
• SMILES: N1(C(=O)c2ccc(cc2)C(C)C)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H27NO3/c1-4-23-18(21)13-17-7-5-6-12-20(17)19(22)16-10-8-15(9-11-16)14(2)3/h8-11,14,17H,4-7,12-13H2,1-3H3
• InChIKey: IGBNMZZBHSROBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{1-[4-(propan-2-yl)benzoyl]piperidin-2-yl}acetate
• IUPAC Traditional name: ethyl 2-[1-(4-isopropylbenzoyl)piperidin-2-yl]acetate
• Synonyms: ethyl [1-(4-isopropylbenzoyl)-2-piperidinyl]acetate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 3.17
• LOG S: -4.22

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6440785
• LogD (pH = 7.4): 3.6440787
• Log P: 3.6440787
• Molar Refractivity: 91.2345 cm^3
• Polarizability: 35.214725 Å^3
• Polar Surface Area: 46.61 Å^2