1-(1H-indol-5-ylmethyl)-4-(oxan-4-yl)-1,4-diazepan-6-ol

• ChemBase ID: 548421
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: N1(CC(CN(Cc2cc3c([nH]cc3)cc2)CC1)O)C1CCOCC1
• Canonical SMILES: OC1CN(CCN(C1)C1CCOCC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C19H27N3O2/c23-18-13-21(7-8-22(14-18)17-4-9-24-10-5-17)12-15-1-2-19-16(11-15)3-6-20-19/h1-3,6,11,17-18,20,23H,4-5,7-10,12-14H2
• InChIKey: QQLJSZQCQQQMFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indol-5-ylmethyl)-4-(oxan-4-yl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(1H-indol-5-ylmethyl)-4-(oxan-4-yl)-1,4-diazepan-6-ol
• Synonyms: 1-(1H-indol-5-ylmethyl)-4-(tetrahydro-2H-pyran-4-yl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.509664
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3381484
• LogD (pH = 7.4): -0.9135216
• Log P: 1.1913753
• Molar Refractivity: 96.1753 cm^3
• Polarizability: 38.71219 Å^3
• Polar Surface Area: 51.73 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: 2.65
• LOG S: -2.86
• Polar Surface Area: 51.73 Å^2
• Rotatable Bonds: 3