ethyl 4-({3-[2-hydroxy-3-(piperidin-1-yl)propoxy]-4-methoxyphenyl}methyl)piperazine-1-carboxylate

• ChemBase ID: 397449
• Molecular Formular: C23H37N3O5
• Molecular Mass: 435.55698
• Monoisotopic Mass: 435.2733213
• SMILES: N1(C(=O)OCC)CCN(Cc2cc(OCC(CN3CCCCC3)O)c(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc(c(c1)OCC(CN1CCCCC1)O)OC
• InChI: InChI=1S/C23H37N3O5/c1-3-30-23(28)26-13-11-25(12-14-26)16-19-7-8-21(29-2)22(15-19)31-18-20(27)17-24-9-5-4-6-10-24/h7-8,15,20,27H,3-6,9-14,16-18H2,1-2H3
• InChIKey: KDEODHANQIHNSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({3-[2-hydroxy-3-(piperidin-1-yl)propoxy]-4-methoxyphenyl}methyl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-({3-[2-hydroxy-3-(piperidin-1-yl)propoxy]-4-methoxyphenyl}methyl)piperazine-1-carboxylate
• Synonyms: ethyl 4-{3-[2-hydroxy-3-(1-piperidinyl)propoxy]-4-methoxybenzyl}-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078933
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8864881
• LogD (pH = 7.4): 0.53753865
• Log P: 1.8880888
• Molar Refractivity: 120.3442 cm^3
• Polarizability: 47.11466 Å^3
• Polar Surface Area: 74.71 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.29
• LOG S: -3.0
• Polar Surface Area: 74.71 Å^2
• Rotatable Bonds: 7