N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide

• ChemBase ID: 790871
• Molecular Formular: C24H28ClN3O3
• Molecular Mass: 441.95042
• Monoisotopic Mass: 441.18191945
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)Cn1c(=O)oc2c1cccc2)C
• InChI: InChI=1S/C24H28ClN3O3/c1-26(23(29)17-28-21-4-2-3-5-22(21)31-24(28)30)16-19-11-14-27(15-12-19)13-10-18-6-8-20(25)9-7-18/h2-9,19H,10-17H2,1H3
• InChIKey: IUXPJUWHINJPPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide
• IUPAC Traditional name: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
• Synonyms: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.224616
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.20077826
• LogD (pH = 7.4): 1.7777317
• Log P: 3.4186714
• Molar Refractivity: 121.5218 cm^3
• Polarizability: 46.953934 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.07
• LOG S: -3.66
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 7