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

• ChemBase ID: 678139
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: c1(c(n[nH]c1)C)CN(Cc1cc(OCC(CN2CCCCCC2)O)ccc1)C
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CN(Cc1c[nH]nc1C)C
• InChI: InChI=1S/C22H34N4O2/c1-18-20(13-23-24-18)15-25(2)14-19-8-7-9-22(12-19)28-17-21(27)16-26-10-5-3-4-6-11-26/h7-9,12-13,21,27H,3-6,10-11,14-17H2,1-2H3,(H,23,24)
• InChIKey: RUWKHOVQUAIIKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.023396
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.951835
• LogD (pH = 7.4): 0.20942159
• Log P: 2.600243
• Molar Refractivity: 114.68 cm^3
• Polarizability: 44.206905 Å^3
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.84
• LOG S: -4.29
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 9