1-{3-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl}azepan-2-one

• ChemBase ID: 862910
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(C(=O)CCCCC1)CCC(=O)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)CCN1CCCCCC1=O
• InChI: InChI=1S/C20H30N4O2/c1-17-16-18(7-9-21-17)22-11-5-12-24(15-14-22)20(26)8-13-23-10-4-2-3-6-19(23)25/h7,9,16H,2-6,8,10-15H2,1H3
• InChIKey: UZPIQQVNCUUNRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl}azepan-2-one
• IUPAC Traditional name: 1-{3-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl}azepan-2-one
• Synonyms: 1-{3-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl}-2-azepanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8474298
• LogD (pH = 7.4): -0.6524824
• Log P: 0.6005069
• Molar Refractivity: 102.6048 cm^3
• Polarizability: 39.07699 Å^3
• Polar Surface Area: 56.75 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: 1.68
• LOG S: -3.25
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4