1-(2-{1-[(5-chloro-1,3-benzoxazol-2-yl)methyl]piperidin-2-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 850514
• Molecular Formular: C19H24ClN3O2
• Molecular Mass: 361.86576
• Monoisotopic Mass: 361.1557047
• SMILES: n1c(oc2c1cc(cc2)Cl)CN1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: Clc1ccc2c(c1)nc(o2)CN1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C19H24ClN3O2/c20-14-6-7-17-16(12-14)21-18(25-17)13-23-9-2-1-4-15(23)8-11-22-10-3-5-19(22)24/h6-7,12,15H,1-5,8-11,13H2
• InChIKey: ILTAGXUMWNKXAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[(5-chloro-1,3-benzoxazol-2-yl)methyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{1-[(5-chloro-1,3-benzoxazol-2-yl)methyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• Synonyms: 1-(2-{1-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-piperidinyl}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.049041547
• LogD (pH = 7.4): 1.7918562
• Log P: 2.381108
• Molar Refractivity: 97.2608 cm^3
• Polarizability: 39.068024 Å^3
• Polar Surface Area: 49.58 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: 3.3
• LOG S: -4.66
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5