4-[(3-{2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy}-4-methoxyphenyl)methyl]piperazine-1-carboxamide

• ChemBase ID: 374203
• Molecular Formular: C20H34N4O4
• Molecular Mass: 394.50836
• Monoisotopic Mass: 394.25800559
• SMILES: C(=O)(N1CCN(Cc2cc(OCC(CN(C(C)C)C)O)c(cc2)OC)CC1)N
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CN1CCN(CC1)C(=O)N
• InChI: InChI=1S/C20H34N4O4/c1-15(2)22(3)13-17(25)14-28-19-11-16(5-6-18(19)27-4)12-23-7-9-24(10-8-23)20(21)26/h5-6,11,15,17,25H,7-10,12-14H2,1-4H3,(H2,21,26)
• InChIKey: RTXMDOQFUKHETG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-{2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy}-4-methoxyphenyl)methyl]piperazine-1-carboxamide
• IUPAC Traditional name: 4-[(3-{2-hydroxy-3-[isopropyl(methyl)amino]propoxy}-4-methoxyphenyl)methyl]piperazine-1-carboxamide
• Synonyms: 4-(3-{2-hydroxy-3-[isopropyl(methyl)amino]propoxy}-4-methoxybenzyl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.060562
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.711067
• LogD (pH = 7.4): -1.3952986
• Log P: 0.50146097
• Molar Refractivity: 109.6741 cm^3
• Polarizability: 42.759975 Å^3
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.15
• LOG S: -3.26
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 9