5-[4-(4-ethylpiperazin-1-yl)piperidine-1-carbonyl]-2-(2-phenylethyl)-1,3-benzoxazole

• ChemBase ID: 836465
• Molecular Formular: C27H34N4O2
• Molecular Mass: 446.58446
• Monoisotopic Mass: 446.26817635
• SMILES: n1c(oc2c1cc(C(=O)N1CCC(N3CCN(CC3)CC)CC1)cc2)CCc1ccccc1
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)C(=O)c1ccc2c(c1)nc(o2)CCc1ccccc1
• InChI: InChI=1S/C27H34N4O2/c1-2-29-16-18-30(19-17-29)23-12-14-31(15-13-23)27(32)22-9-10-25-24(20-22)28-26(33-25)11-8-21-6-4-3-5-7-21/h3-7,9-10,20,23H,2,8,11-19H2,1H3
• InChIKey: SBHJLMDINHEDFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(4-ethylpiperazin-1-yl)piperidine-1-carbonyl]-2-(2-phenylethyl)-1,3-benzoxazole
• IUPAC Traditional name: 5-[4-(4-ethylpiperazin-1-yl)piperidine-1-carbonyl]-2-(2-phenylethyl)-1,3-benzoxazole
• Synonyms: 5-{[4-(4-ethyl-1-piperazinyl)-1-piperidinyl]carbonyl}-2-(2-phenylethyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.2019469
• LogD (pH = 7.4): 1.8996924
• Log P: 3.2505648
• Molar Refractivity: 131.6083 cm^3
• Polarizability: 51.65464 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.94
• LOG S: -3.64
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 5