2-{4-[4-(azepane-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-1,3-benzoxazole

• ChemBase ID: 650003
• Molecular Formular: C24H34N4O2
• Molecular Mass: 410.55236
• Monoisotopic Mass: 410.26817635
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CCC(C(=O)N3CCCCCC3)CC2)CC1
• Canonical SMILES: O=C(N1CCCCCC1)C1CCN(CC1)C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C24H34N4O2/c29-23(27-13-5-1-2-6-14-27)19-9-15-26(16-10-19)20-11-17-28(18-12-20)24-25-21-7-3-4-8-22(21)30-24/h3-4,7-8,19-20H,1-2,5-6,9-18H2
• InChIKey: JKADMNDPJLKNDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(azepane-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-1,3-benzoxazole
• IUPAC Traditional name: 2-{4-[4-(azepane-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-1,3-benzoxazole
• Synonyms: 4-(1-azepanylcarbonyl)-1'-(1,3-benzoxazol-2-yl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.024285832
• LogD (pH = 7.4): 1.5944538
• Log P: 3.1474204
• Molar Refractivity: 118.8166 cm^3
• Polarizability: 46.817783 Å^3
• Polar Surface Area: 52.82 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: 2.34
• LOG S: -3.92
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 3