4-({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)piperazine-1-carboxamide

• ChemBase ID: 417175
• Molecular Formular: C20H34N4O4
• Molecular Mass: 394.50836
• Monoisotopic Mass: 394.25800559
• SMILES: C(=O)(N1CCN(Cc2cc(c(OCC(CN(CC)CC)O)cc2)OC)CC1)N
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CN1CCN(CC1)C(=O)N)O)CC
• InChI: InChI=1S/C20H34N4O4/c1-4-22(5-2)14-17(25)15-28-18-7-6-16(12-19(18)27-3)13-23-8-10-24(11-9-23)20(21)26/h6-7,12,17,25H,4-5,8-11,13-15H2,1-3H3,(H2,21,26)
• InChIKey: WBVWPOBYEZIHOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)piperazine-1-carboxamide
• IUPAC Traditional name: 4-({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)piperazine-1-carboxamide
• Synonyms: 4-{4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxybenzyl}piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.060538
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.767853
• LogD (pH = 7.4): -1.4471979
• Log P: 0.44169393
• Molar Refractivity: 110.0039 cm^3
• Polarizability: 42.759975 Å^3
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.03
• LOG S: -3.41
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 10