1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}azepane

• ChemBase ID: 837056
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(N2CCCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCCCC1)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H32N4O2/c26-21(25-11-7-19(8-12-25)23-13-15-27-16-14-23)18-5-6-20(22-17-18)24-9-3-1-2-4-10-24/h5-6,17,19H,1-4,7-16H2
• InChIKey: XRFWLGWZGYYUSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}azepane
• IUPAC Traditional name: 1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}azepane
• Synonyms: 1-{5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.11484169
• LogD (pH = 7.4): 1.5564317
• Log P: 1.8593076
• Molar Refractivity: 108.7836 cm^3
• Polarizability: 41.05972 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.42
• LOG S: -3.13
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3