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

• ChemBase ID: 622020
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCCC1)O)CN1CCC(C#N)CC1
• Canonical SMILES: N#CC1CCN(CC1)Cc1ccc(cc1OCC(CN1CCCC1)O)OC
• InChI: InChI=1S/C21H31N3O3/c1-26-20-5-4-18(14-24-10-6-17(13-22)7-11-24)21(12-20)27-16-19(25)15-23-8-2-3-9-23/h4-5,12,17,19,25H,2-3,6-11,14-16H2,1H3
• InChIKey: FJWRKBHHJGKXIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079117
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.296488
• LogD (pH = 7.4): -0.1827385
• Log P: 1.5244666
• Molar Refractivity: 106.4109 cm^3
• Polarizability: 41.3576 Å^3
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.68
• LOG S: -2.62
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 8