1-(1H-1,3-benzodiazol-2-ylmethyl)-4-[(dimethylamino)methyl]azepan-4-ol

• ChemBase ID: 509619
• Molecular Formular: C17H26N4O
• Molecular Mass: 302.41454
• Monoisotopic Mass: 302.21066147
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C17H26N4O/c1-20(2)13-17(22)8-5-10-21(11-9-17)12-16-18-14-6-3-4-7-15(14)19-16/h3-4,6-7,22H,5,8-13H2,1-2H3,(H,18,19)
• InChIKey: XWVHXONLYGVAOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-ylmethyl)-4-[(dimethylamino)methyl]azepan-4-ol
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-2-ylmethyl)-4-[(dimethylamino)methyl]azepan-4-ol
• Synonyms: 1-(1H-benzimidazol-2-ylmethyl)-4-[(dimethylamino)methyl]-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.484129
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.454901
• LogD (pH = 7.4): -1.4489713
• Log P: 1.0519028
• Molar Refractivity: 89.1158 cm^3
• Polarizability: 36.03188 Å^3
• Polar Surface Area: 55.39 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: 1.29
• LOG S: -1.5
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 4