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

• ChemBase ID: 591606
• Molecular Formular: C22H30N4O2S
• Molecular Mass: 414.5642
• Monoisotopic Mass: 414.20894722
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CCC(C(=O)N3CCSCC3)CC2)CC1
• Canonical SMILES: O=C(N1CCSCC1)C1CCN(CC1)C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C22H30N4O2S/c27-21(25-13-15-29-16-14-25)17-5-9-24(10-6-17)18-7-11-26(12-8-18)22-23-19-3-1-2-4-20(19)28-22/h1-4,17-18H,5-16H2
• InChIKey: FTPOECMIYMXJGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9580611
• LogD (pH = 7.4): 0.6606778
• Log P: 2.2136443
• Molar Refractivity: 117.4337 cm^3
• Polarizability: 46.19272 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: 1.72
• LOG S: -3.78
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 3