4-[(dimethylamino)methyl]-1-(2-hydroxy-4-methylbenzoyl)azepan-4-ol

• ChemBase ID: 819629
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: c1(C(=O)N2CCC(CN(C)C)(O)CCC2)c(cc(cc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1ccc(cc1O)C)C
• InChI: InChI=1S/C17H26N2O3/c1-13-5-6-14(15(20)11-13)16(21)19-9-4-7-17(22,8-10-19)12-18(2)3/h5-6,11,20,22H,4,7-10,12H2,1-3H3
• InChIKey: GBXPRNQGYRSFNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methyl]-1-(2-hydroxy-4-methylbenzoyl)azepan-4-ol
• IUPAC Traditional name: 4-[(dimethylamino)methyl]-1-(2-hydroxy-4-methylbenzoyl)azepan-4-ol
• Synonyms: 4-[(dimethylamino)methyl]-1-(2-hydroxy-4-methylbenzoyl)-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.225553
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3106275
• LogD (pH = 7.4): 0.21484725
• Log P: 0.85941964
• Molar Refractivity: 88.2295 cm^3
• Polarizability: 33.524487 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.68
• LOG S: -1.44
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 3