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

• ChemBase ID: 358315
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: c1(c(nn(c1)C)C)CNCc1cc(OCC(CN2CCCCCC2)O)ccc1
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CNCc1cn(nc1C)C
• InChI: InChI=1S/C22H34N4O2/c1-18-20(15-25(2)24-18)14-23-13-19-8-7-9-22(12-19)28-17-21(27)16-26-10-5-3-4-6-11-26/h7-9,12,15,21,23,27H,3-6,10-11,13-14,16-17H2,1-2H3
• InChIKey: GBLJVLCSHSBARH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079241
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.7214901
• LogD (pH = 7.4): -0.58597857
• Log P: 2.340871
• Molar Refractivity: 124.6013 cm^3
• Polarizability: 44.125397 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.96
• LOG S: -3.45
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 9