2-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-1-methyl-1H-indole

• ChemBase ID: 485730
• Molecular Formular: C20H29N3
• Molecular Mass: 311.46436
• Monoisotopic Mass: 311.23614794
• SMILES: c1(n(c2c(c1)cccc2)C)CN1CCN(C2CCCC2)CCC1
• Canonical SMILES: Cn1c(CN2CCCN(CC2)C2CCCC2)cc2c1cccc2
• InChI: InChI=1S/C20H29N3/c1-21-19(15-17-7-2-5-10-20(17)21)16-22-11-6-12-23(14-13-22)18-8-3-4-9-18/h2,5,7,10,15,18H,3-4,6,8-9,11-14,16H2,1H3
• InChIKey: GKTWOUUDFZPGPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-1-methyl-1H-indole
• IUPAC Traditional name: 2-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-1-methylindole
• Synonyms: 2-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-1-methyl-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.23015797
• LogD (pH = 7.4): 0.8121013
• Log P: 3.418863
• Molar Refractivity: 97.7901 cm^3
• Polarizability: 39.25172 Å^3
• Polar Surface Area: 11.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.49
• LOG S: -3.44
• Polar Surface Area: 11.41 Å^2
• Rotatable Bonds: 3