5-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one

• ChemBase ID: 500851
• Molecular Formular: C25H28N4O3
• Molecular Mass: 432.51482
• Monoisotopic Mass: 432.21614078
• SMILES: n1c(oc2c1cccc2)C1CCN(C(=O)C2CN(C(=O)CC2)CCc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)N1CCC(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C25H28N4O3/c30-23-9-8-19(17-29(23)16-12-20-5-3-4-13-26-20)25(31)28-14-10-18(11-15-28)24-27-21-6-1-2-7-22(21)32-24/h1-7,13,18-19H,8-12,14-17H2
• InChIKey: JXEIYIBQBDUUMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one
• IUPAC Traditional name: 5-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one
• Synonyms: 5-{[4-(1,3-benzoxazol-2-yl)-1-piperidinyl]carbonyl}-1-[2-(2-pyridinyl)ethyl]-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6283945
• LogD (pH = 7.4): 1.6717843
• Log P: 1.6723688
• Molar Refractivity: 118.992 cm^3
• Polarizability: 47.41803 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.36
• LOG S: -3.78
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 5