4-{1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}-1,4-oxazepane

• ChemBase ID: 595907
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)N1CCCOCC1
• Canonical SMILES: O=C(N1CCOCCC1)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H34N4O2/c27-22(25-11-2-15-28-16-14-25)20-3-1-10-26(18-20)21-6-12-24(13-7-21)17-19-4-8-23-9-5-19/h4-5,8-9,20-21H,1-3,6-7,10-18H2
• InChIKey: SGZASPQRHHVLAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}-1,4-oxazepane
• IUPAC Traditional name: 4-{1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}-1,4-oxazepane
• Synonyms: 3-(1,4-oxazepan-4-ylcarbonyl)-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.2562203
• LogD (pH = 7.4): -2.2684813
• Log P: 0.4346632
• Molar Refractivity: 111.6783 cm^3
• Polarizability: 43.499825 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.99
• LOG S: -1.56
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 4