1-ethyl-6-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indole

• ChemBase ID: 729076
• Molecular Formular: C22H28N4
• Molecular Mass: 348.48452
• Monoisotopic Mass: 348.23139692
• SMILES: n1(c2c(cc1)ccc(c2)CN1CCN(Cc2cnccc2)CCC1)CC
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H28N4/c1-2-26-12-8-21-7-6-19(15-22(21)26)17-24-10-4-11-25(14-13-24)18-20-5-3-9-23-16-20/h3,5-9,12,15-16H,2,4,10-11,13-14,17-18H2,1H3
• InChIKey: CVXBYKWWWPXVPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-6-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indole
• IUPAC Traditional name: 1-ethyl-6-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}indole
• Synonyms: 1-ethyl-6-{[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.30635378
• LogD (pH = 7.4): 1.3475308
• Log P: 3.0077686
• Molar Refractivity: 108.7037 cm^3
• Polarizability: 43.14535 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.51
• LOG S: -1.58
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5