1-[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 500515
• Molecular Formular: C19H25ClN2O3
• Molecular Mass: 364.8664
• Monoisotopic Mass: 364.15537035
• SMILES: c1(C(=O)C2CN(C(=O)CN3CCCC3)CCC2)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)C(=O)CN1CCCC1)Cl
• InChI: InChI=1S/C19H25ClN2O3/c1-25-17-7-6-15(20)11-16(17)19(24)14-5-4-10-22(12-14)18(23)13-21-8-2-3-9-21/h6-7,11,14H,2-5,8-10,12-13H2,1H3
• InChIKey: KPDAIXDVJICRLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethanone
• Synonyms: (5-chloro-2-methoxyphenyl)[1-(pyrrolidin-1-ylacetyl)piperidin-3-yl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.762388
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.34734043
• LogD (pH = 7.4): 1.8909421
• Log P: 2.1439903
• Molar Refractivity: 98.5423 cm^3
• Polarizability: 38.156593 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.49
• LOG S: -4.84
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5