5-fluoro-1-methyl-2-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indole

• ChemBase ID: 672966
• Molecular Formular: C21H25FN4
• Molecular Mass: 352.4484032
• Monoisotopic Mass: 352.20632504
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)CN1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H25FN4/c1-24-20(13-18-12-19(22)5-6-21(18)24)16-26-9-3-8-25(10-11-26)15-17-4-2-7-23-14-17/h2,4-7,12-14H,3,8-11,15-16H2,1H3
• InChIKey: ODVBRQDWUCXEDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1-methyl-2-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indole
• IUPAC Traditional name: 5-fluoro-1-methyl-2-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}indole
• Synonyms: 5-fluoro-1-methyl-2-{[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4191802
• LogD (pH = 7.4): 1.3271897
• Log P: 2.7136638
• Molar Refractivity: 104.049 cm^3
• Polarizability: 40.86869 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.12
• LOG S: -1.27
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4