4-methoxy-N-(4-{4-[methyl(1,2-oxazol-3-ylmethyl)amino]piperidin-1-yl}phenyl)benzamide

• ChemBase ID: 671324
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: C(=O)(Nc1ccc(N2CCC(N(Cc3nocc3)C)CC2)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccc(cc1)N1CCC(CC1)N(Cc1nocc1)C
• InChI: InChI=1S/C24H28N4O3/c1-27(17-20-13-16-31-26-20)21-11-14-28(15-12-21)22-7-5-19(6-8-22)25-24(29)18-3-9-23(30-2)10-4-18/h3-10,13,16,21H,11-12,14-15,17H2,1-2H3,(H,25,29)
• InChIKey: UCXLWJLEMUEIRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-(4-{4-[methyl(1,2-oxazol-3-ylmethyl)amino]piperidin-1-yl}phenyl)benzamide
• IUPAC Traditional name: 4-methoxy-N-(4-{4-[methyl(1,2-oxazol-3-ylmethyl)amino]piperidin-1-yl}phenyl)benzamide
• Synonyms: N-(4-{4-[(3-isoxazolylmethyl)(methyl)amino]-1-piperidinyl}phenyl)-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.348285
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1081622
• LogD (pH = 7.4): 2.7912524
• Log P: 3.2127998
• Molar Refractivity: 123.4668 cm^3
• Polarizability: 45.853992 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.84
• LOG S: -4.23
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 6