2-butyl-5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 379480
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: n1c2c(oc1CCCC)ccc(C(=O)N1CCC(CC1)OCc1cnccc1)c2
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C23H27N3O3/c1-2-3-6-22-25-20-14-18(7-8-21(20)29-22)23(27)26-12-9-19(10-13-26)28-16-17-5-4-11-24-15-17/h4-5,7-8,11,14-15,19H,2-3,6,9-10,12-13,16H2,1H3
• InChIKey: PXQSKAWOADYDNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-butyl-5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-butyl-5-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.738432
• LogD (pH = 7.4): 2.7977571
• Log P: 2.7985826
• Molar Refractivity: 110.7957 cm^3
• Polarizability: 43.649265 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.33
• LOG S: -4.82
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5