2-(4-{[3-(2-methoxybenzoyl)piperidin-1-yl]methyl}phenoxy)pyrimidine

• ChemBase ID: 328821
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: C(=O)(c1c(OC)cccc1)C1CN(Cc2ccc(Oc3ncccn3)cc2)CCC1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C24H25N3O3/c1-29-22-8-3-2-7-21(22)23(28)19-6-4-15-27(17-19)16-18-9-11-20(12-10-18)30-24-25-13-5-14-26-24/h2-3,5,7-14,19H,4,6,15-17H2,1H3
• InChIKey: ZUEOTDYGLJLFQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(2-methoxybenzoyl)piperidin-1-yl]methyl}phenoxy)pyrimidine
• IUPAC Traditional name: 2-(4-{[3-(2-methoxybenzoyl)piperidin-1-yl]methyl}phenoxy)pyrimidine
• Synonyms: (2-methoxyphenyl){1-[4-(2-pyrimidinyloxy)benzyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.025522
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8134497
• LogD (pH = 7.4): 3.5190802
• Log P: 3.9957914
• Molar Refractivity: 115.96 cm^3
• Polarizability: 44.72473 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.0
• LOG S: -3.1
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 6