3-(azocan-1-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase ID: 650002
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: C(=O)(N1CCN(Cc2ccncc2)CCC1)CCN1CCCCCCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccncc1)CCN1CCCCCCC1
• InChI: InChI=1S/C21H34N4O/c26-21(9-16-23-12-4-2-1-3-5-13-23)25-15-6-14-24(17-18-25)19-20-7-10-22-11-8-20/h7-8,10-11H,1-6,9,12-19H2
• InChIKey: KMINVIOXSVSYHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azocan-1-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC Traditional name: 3-(azocan-1-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• Synonyms: 1-{3-oxo-3-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propyl}azocane

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.8018377
• LogD (pH = 7.4): -1.2461559
• Log P: 1.6989585
• Molar Refractivity: 107.1029 cm^3
• Polarizability: 41.703 Å^3
• Polar Surface Area: 39.68 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 2.83
• LOG S: -2.93
• Polar Surface Area: 39.68 Å^2