1-methyl-4-(quinolin-2-yl)-1,4-diazepan-6-ol

• ChemBase ID: 667999
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: N1(c2nc3c(cc2)cccc3)CC(CN(CC1)C)O
• Canonical SMILES: OC1CN(C)CCN(C1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C15H19N3O/c1-17-8-9-18(11-13(19)10-17)15-7-6-12-4-2-3-5-14(12)16-15/h2-7,13,19H,8-11H2,1H3
• InChIKey: RXIVICSNPRZFNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(quinolin-2-yl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-methyl-4-(quinolin-2-yl)-1,4-diazepan-6-ol
• Synonyms: 1-methyl-4-quinolin-2-yl-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.500217
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.71756095
• LogD (pH = 7.4): 1.1074009
• Log P: 2.0501864
• Molar Refractivity: 76.734 cm^3
• Polarizability: 30.574488 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.26
• LOG S: -0.29
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 1