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

• ChemBase ID: 862276
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: N1(C(=O)c2cc(OC3CCN(CC3)C(C)C)c(cc2)OC)CC(=O)NCC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C20H29N3O4/c1-14(2)22-9-6-16(7-10-22)27-18-12-15(4-5-17(18)26-3)20(25)23-11-8-21-19(24)13-23/h4-5,12,14,16H,6-11,13H2,1-3H3,(H,21,24)
• InChIKey: QPKFICXJKAYNJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzoyl)piperazin-2-one
• IUPAC Traditional name: 4-{3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzoyl}piperazin-2-one
• Synonyms: 4-{3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzoyl}piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.213685
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6958456
• LogD (pH = 7.4): -1.0798948
• Log P: 0.47927663
• Molar Refractivity: 103.3092 cm^3
• Polarizability: 39.753796 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: 0.57
• LOG S: -2.42
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5