ethyl 4-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase ID: 563833
• Molecular Formular: C20H31N3O4
• Molecular Mass: 377.47784
• Monoisotopic Mass: 377.23145649
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3c(ccc(c3)OC)O)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cc(OC)ccc1O
• InChI: InChI=1S/C20H31N3O4/c1-3-27-20(25)23-11-9-22(10-12-23)17-5-4-8-21(15-17)14-16-13-18(26-2)6-7-19(16)24/h6-7,13,17,24H,3-5,8-12,14-15H2,1-2H3
• InChIKey: HDLNZEATEOOLQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• Synonyms: ethyl 4-[1-(2-hydroxy-5-methoxybenzyl)-3-piperidinyl]-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.627994
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3260877
• LogD (pH = 7.4): 0.15790546
• Log P: 1.2017288
• Molar Refractivity: 104.9686 cm^3
• Polarizability: 40.891468 Å^3
• Polar Surface Area: 65.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.1
• LOG S: -2.56
• Polar Surface Area: 65.48 Å^2
• Rotatable Bonds: 3