4-[(dimethylamino)methyl]-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]azepan-4-ol

• ChemBase ID: 393578
• Molecular Formular: C14H28N6O
• Molecular Mass: 296.41172
• Monoisotopic Mass: 296.23245955
• SMILES: n1nn(c(n1)C)CCCN1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)CCCn1nnnc1C)C
• InChI: InChI=1S/C14H28N6O/c1-13-15-16-17-20(13)10-5-9-19-8-4-6-14(21,7-11-19)12-18(2)3/h21H,4-12H2,1-3H3
• InChIKey: ANTXIQDOXOSAAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methyl]-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]azepan-4-ol
• IUPAC Traditional name: 4-[(dimethylamino)methyl]-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]azepan-4-ol
• Synonyms: 4-[(dimethylamino)methyl]-1-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.370448
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -7.2238417
• LogD (pH = 7.4): -4.4221883
• Log P: -0.6677838
• Molar Refractivity: 97.1374 cm^3
• Polarizability: 32.129 Å^3
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.65
• LOG S: -1.11
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 6