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

• ChemBase ID: 830353
• Molecular Formular: C20H32N4O4
• Molecular Mass: 392.49248
• Monoisotopic Mass: 392.24235552
• SMILES: C(=O)(N1CCN(Cc2cc(c(OCC(CN3CCCC3)O)cc2)OC)CC1)N
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCC1)O)CN1CCN(CC1)C(=O)N
• InChI: InChI=1S/C20H32N4O4/c1-27-19-12-16(13-23-8-10-24(11-9-23)20(21)26)4-5-18(19)28-15-17(25)14-22-6-2-3-7-22/h4-5,12,17,25H,2-3,6-11,13-15H2,1H3,(H2,21,26)
• InChIKey: PXKLMHUUYQRTJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.060412
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.8720334
• LogD (pH = 7.4): -1.3565629
• Log P: 0.13387547
• Molar Refractivity: 108.0477 cm^3
• Polarizability: 42.037346 Å^3
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.04
• LOG S: -3.41
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 8