4-[(dimethylamino)methyl]-1-[2-(1H-imidazol-2-yl)benzoyl]azepan-4-ol

• ChemBase ID: 375070
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1ccccc1c1[nH]ccn1)C
• InChI: InChI=1S/C19H26N4O2/c1-22(2)14-19(25)8-5-12-23(13-9-19)18(24)16-7-4-3-6-15(16)17-20-10-11-21-17/h3-4,6-7,10-11,25H,5,8-9,12-14H2,1-2H3,(H,20,21)
• InChIKey: DZXRIQGOUBTHPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methyl]-1-[2-(1H-imidazol-2-yl)benzoyl]azepan-4-ol
• IUPAC Traditional name: 4-[(dimethylamino)methyl]-1-[2-(1H-imidazol-2-yl)benzoyl]azepan-4-ol
• Synonyms: 4-[(dimethylamino)methyl]-1-[2-(1H-imidazol-2-yl)benzoyl]-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3506365
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8858392
• LogD (pH = 7.4): -0.8303892
• Log P: 0.95537394
• Molar Refractivity: 109.2638 cm^3
• Polarizability: 38.233936 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.67
• LOG S: -2.44
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4