N-({1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide

• ChemBase ID: 485181
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: c1(CC(=O)N2CC(CNC(=O)c3c4c(ccc3)cccc4)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cccc2c1cccc2)Cc1c(C)noc1C
• InChI: InChI=1S/C24H27N3O3/c1-16-22(17(2)30-26-16)13-23(28)27-12-6-7-18(15-27)14-25-24(29)21-11-5-9-19-8-3-4-10-20(19)21/h3-5,8-11,18H,6-7,12-15H2,1-2H3,(H,25,29)
• InChIKey: ZVZXYSRZWFGTIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• IUPAC Traditional name: N-({1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• Synonyms: N-({1-[2-(3,5-dimethyl-4-isoxazolyl)acetyl]-3-piperidinyl}methyl)-1-naphthamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.402771
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3226657
• LogD (pH = 7.4): 2.322713
• Log P: 2.3227136
• Molar Refractivity: 116.8299 cm^3
• Polarizability: 44.97548 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.47
• LOG S: -5.5
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5