1-(azepan-1-yl)-3-[3-({[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 659007
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: n1n(cc(c1)CCNCc1cc(OCC(CN2CCCCCC2)O)ccc1)C
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CNCCc1cnn(c1)C
• InChI: InChI=1S/C22H34N4O2/c1-25-16-20(15-24-25)9-10-23-14-19-7-6-8-22(13-19)28-18-21(27)17-26-11-4-2-3-5-12-26/h6-8,13,15-16,21,23,27H,2-5,9-12,14,17-18H2,1H3
• InChIKey: UFJKPUNZIQJAAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-[3-({[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-[3-({[2-(1-methylpyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(1-azepanyl)-3-[3-({[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079252
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9985049
• LogD (pH = 7.4): -1.4920995
• Log P: 2.498162
• Molar Refractivity: 124.7648 cm^3
• Polarizability: 44.130924 Å^3
• Polar Surface Area: 62.55 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: 2.45
• LOG S: -3.35
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 10