ethyl 4-[({2-[2-hydroxy-3-(pyrrolidin-1-yl)propoxy]-4-methoxyphenyl}methyl)amino]piperidine-1-carboxylate

• ChemBase ID: 552883
• Molecular Formular: C23H37N3O5
• Molecular Mass: 435.55698
• Monoisotopic Mass: 435.2733213
• SMILES: N1(C(=O)OCC)CCC(NCc2c(cc(cc2)OC)OCC(CN2CCCC2)O)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1ccc(cc1OCC(CN1CCCC1)O)OC
• InChI: InChI=1S/C23H37N3O5/c1-3-30-23(28)26-12-8-19(9-13-26)24-15-18-6-7-21(29-2)14-22(18)31-17-20(27)16-25-10-4-5-11-25/h6-7,14,19-20,24,27H,3-5,8-13,15-17H2,1-2H3
• InChIKey: AQNJUAQALMILSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[({2-[2-hydroxy-3-(pyrrolidin-1-yl)propoxy]-4-methoxyphenyl}methyl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[({2-[2-hydroxy-3-(pyrrolidin-1-yl)propoxy]-4-methoxyphenyl}methyl)amino]piperidine-1-carboxylate
• Synonyms: ethyl 4-({2-[2-hydroxy-3-(1-pyrrolidinyl)propoxy]-4-methoxybenzyl}amino)-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079122
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.9948754
• LogD (pH = 7.4): -1.9817219
• Log P: 1.2401587
• Molar Refractivity: 119.8495 cm^3
• Polarizability: 47.1134 Å^3
• Polar Surface Area: 83.5 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.27
• LOG S: -3.14
• Polar Surface Area: 83.5 Å^2
• Rotatable Bonds: 8