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

• ChemBase ID: 762186
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N#CC1CCN(Cc2cc(OCC(CN3CCCCCC3)O)ccc2)CC1
• Canonical SMILES: N#CC1CCN(CC1)Cc1cccc(c1)OCC(CN1CCCCCC1)O
• InChI: InChI=1S/C22H33N3O2/c23-15-19-8-12-25(13-9-19)16-20-6-5-7-22(14-20)27-18-21(26)17-24-10-3-1-2-4-11-24/h5-7,14,19,21,26H,1-4,8-13,16-18H2
• InChIKey: JSIQNKXCFSOENB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.07924
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9645462
• LogD (pH = 7.4): 0.19227003
• Log P: 2.5712752
• Molar Refractivity: 109.1497 cm^3
• Polarizability: 42.52594 Å^3
• Polar Surface Area: 59.73 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 3.01
• LOG S: -3.74
• Polar Surface Area: 59.73 Å^2