4-(4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzoyl)-3,3-dimethylpiperazin-2-one

• ChemBase ID: 549326
• Molecular Formular: C22H33N3O4
• Molecular Mass: 403.51512
• Monoisotopic Mass: 403.24710655
• SMILES: N1(C(=O)c2cc(OC3CCN(CC3)C(C)C)c(cc2)OC)C(C(=O)NCC1)(C)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)N1CCNC(=O)C1(C)C
• InChI: InChI=1S/C22H33N3O4/c1-15(2)24-11-8-17(9-12-24)29-19-14-16(6-7-18(19)28-5)20(26)25-13-10-23-21(27)22(25,3)4/h6-7,14-15,17H,8-13H2,1-5H3,(H,23,27)
• InChIKey: IUDIPFZBBXTAHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzoyl)-3,3-dimethylpiperazin-2-one
• IUPAC Traditional name: 4-{3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzoyl}-3,3-dimethylpiperazin-2-one
• Synonyms: 4-{3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxybenzoyl}-3,3-dimethyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.289607
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6941644
• LogD (pH = 7.4): -0.078089334
• Log P: 1.4808067
• Molar Refractivity: 112.5164 cm^3
• Polarizability: 43.42766 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.22
• LOG S: -1.91
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3