1-(4-{3-[(cyclopentylamino)methyl]pyridin-2-yl}piperazin-1-yl)ethan-1-one

• ChemBase ID: 509913
• Molecular Formular: C17H26N4O
• Molecular Mass: 302.41454
• Monoisotopic Mass: 302.21066147
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNC2CCCC2)cccn1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNC1CCCC1
• InChI: InChI=1S/C17H26N4O/c1-14(22)20-9-11-21(12-10-20)17-15(5-4-8-18-17)13-19-16-6-2-3-7-16/h4-5,8,16,19H,2-3,6-7,9-13H2,1H3
• InChIKey: RYLZHWPAIKXMMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{3-[(cyclopentylamino)methyl]pyridin-2-yl}piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{3-[(cyclopentylamino)methyl]pyridin-2-yl}piperazin-1-yl)ethanone
• Synonyms: N-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}cyclopentanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.736404
• LogD (pH = 7.4): -0.47043598
• Log P: 1.4451394
• Molar Refractivity: 88.6257 cm^3
• Polarizability: 33.940163 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.02
• LOG S: -1.95
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4