4-[(dimethylamino)methyl]-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]azepan-4-ol

• ChemBase ID: 626343
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: n1(c2cc(C(=O)N3CCC(CN(C)C)(O)CCC3)ccc2)cnnc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1cccc(c1)n1cnnc1)C
• InChI: InChI=1S/C18H25N5O2/c1-21(2)12-18(25)7-4-9-22(10-8-18)17(24)15-5-3-6-16(11-15)23-13-19-20-14-23/h3,5-6,11,13-14,25H,4,7-10,12H2,1-2H3
• InChIKey: FGRBIJPEXLIRGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methyl]-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]azepan-4-ol
• IUPAC Traditional name: 4-[(dimethylamino)methyl]-1-[3-(1,2,4-triazol-4-yl)benzoyl]azepan-4-ol
• Synonyms: 4-[(dimethylamino)methyl]-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369502
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4239273
• LogD (pH = 7.4): -1.9150376
• Log P: -0.14821343
• Molar Refractivity: 109.372 cm^3
• Polarizability: 37.358482 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.68
• LOG S: -2.43
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 4