2-methoxy-1-(4-{2-[4-(propan-2-yl)piperazine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one

• ChemBase ID: 374306
• Molecular Formular: C22H33N3O4
• Molecular Mass: 403.51512
• Monoisotopic Mass: 403.24710655
• SMILES: C(=O)(c1c(OC2CCN(C(=O)COC)CC2)cccc1)N1CCN(CC1)C(C)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C22H33N3O4/c1-17(2)23-12-14-25(15-13-23)22(27)19-6-4-5-7-20(19)29-18-8-10-24(11-9-18)21(26)16-28-3/h4-7,17-18H,8-16H2,1-3H3
• InChIKey: PFSJBILNPPAEAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-(4-{2-[4-(propan-2-yl)piperazine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[2-(4-isopropylpiperazine-1-carbonyl)phenoxy]piperidin-1-yl}-2-methoxyethanone
• Synonyms: 1-isopropyl-4-(2-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzoyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.83546
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9906185
• LogD (pH = 7.4): 0.5570974
• Log P: 0.81364846
• Molar Refractivity: 112.7862 cm^3
• Polarizability: 43.444798 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.25
• LOG S: -1.23
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 4