1-({4-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)piperidine-4-carbonitrile

• ChemBase ID: 672305
• Molecular Formular: C23H35N3O3
• Molecular Mass: 401.5423
• Monoisotopic Mass: 401.267842
• SMILES: N#CC1CCN(Cc2cc(c(OCC(CN3CCCCCC3)O)cc2)OC)CC1
• Canonical SMILES: N#CC1CCN(CC1)Cc1ccc(c(c1)OC)OCC(CN1CCCCCC1)O
• InChI: InChI=1S/C23H35N3O3/c1-28-23-14-20(16-26-12-8-19(15-24)9-13-26)6-7-22(23)29-18-21(27)17-25-10-4-2-3-5-11-25/h6-7,14,19,21,27H,2-5,8-13,16-18H2,1H3
• InChIKey: RFZRMGSIJOHQNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)piperidine-4-carbonitrile
• IUPAC Traditional name: 1-({4-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)piperidine-4-carbonitrile
• Synonyms: 1-[4-(3-azepan-1-yl-2-hydroxypropoxy)-3-methoxybenzyl]piperidine-4-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079024
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7450132
• LogD (pH = 7.4): 0.33909035
• Log P: 2.413604
• Molar Refractivity: 115.6129 cm^3
• Polarizability: 45.041363 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: 2.84
• LOG S: -3.81
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 8