2-(3-phenylpropyl)-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 521666
• Molecular Formular: C27H27N3O2
• Molecular Mass: 425.52218
• Monoisotopic Mass: 425.21032712
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)CCCc2ccccc2)C(c2cnccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)c1ccc2c(c1)nc(o2)CCCc1ccccc1
• InChI: InChI=1S/C27H27N3O2/c31-27(30-17-5-4-12-24(30)22-11-7-16-28-19-22)21-14-15-25-23(18-21)29-26(32-25)13-6-10-20-8-2-1-3-9-20/h1-3,7-9,11,14-16,18-19,24H,4-6,10,12-13,17H2
• InChIKey: RCGLRKSXEJWXAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenylpropyl)-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-(3-phenylpropyl)-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-(3-phenylpropyl)-5-{[2-(3-pyridinyl)-1-piperidinyl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8127456
• LogD (pH = 7.4): 4.8803806
• Log P: 4.881334
• Molar Refractivity: 124.2274 cm^3
• Polarizability: 48.81659 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.8
• LOG S: -6.21
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 6