3-(2-oxo-2-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 588990
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1C(CCc2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccn1)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C21H23N3O3/c25-20(15-24-18-9-1-2-10-19(18)27-21(24)26)23-14-6-4-8-17(23)12-11-16-7-3-5-13-22-16/h1-3,5,7,9-10,13,17H,4,6,8,11-12,14-15H2
• InChIKey: VVEQHLLKEVCRTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-(2-oxo-2-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}ethyl)-1,3-benzoxazol-2-one
• Synonyms: 3-{2-oxo-2-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.160334
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.290816
• LogD (pH = 7.4): 2.3375332
• Log P: 2.3381653
• Molar Refractivity: 100.2804 cm^3
• Polarizability: 39.059223 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.63
• LOG S: -2.81
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 5