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

• ChemBase ID: 495409
• Molecular Formular: C23H38N4O3
• Molecular Mass: 418.57282
• Monoisotopic Mass: 418.2943911
• SMILES: N1(Cc2cc(OCC(CN3CCCCCC3)O)ccc2)CCN(CCC(=O)N)CC1
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CN1CCN(CC1)CCC(=O)N
• InChI: InChI=1S/C23H38N4O3/c24-23(29)8-11-25-12-14-27(15-13-25)17-20-6-5-7-22(16-20)30-19-21(28)18-26-9-3-1-2-4-10-26/h5-7,16,21,28H,1-4,8-15,17-19H2,(H2,24,29)
• InChIKey: QQLBCSYCEZXAJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)piperazin-1-yl]propanamide
• IUPAC Traditional name: 3-[4-({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)piperazin-1-yl]propanamide
• Synonyms: 3-(4-{3-[3-(1-azepanyl)-2-hydroxypropoxy]benzyl}-1-piperazinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.077198
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.943796
• LogD (pH = 7.4): -1.7409878
• Log P: 1.1953887
• Molar Refractivity: 120.4448 cm^3
• Polarizability: 47.257725 Å^3
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.56
• LOG S: 0.21
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 10