N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-(4-methoxybenzoyl)piperidine-4-carboxamide

• ChemBase ID: 790974
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C(=O)(N1CCC(C(=O)NCc2nc(cc(n2)C)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCC(CC1)C(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C21H26N4O3/c1-14-12-15(2)24-19(23-14)13-22-20(26)16-8-10-25(11-9-16)21(27)17-4-6-18(28-3)7-5-17/h4-7,12,16H,8-11,13H2,1-3H3,(H,22,26)
• InChIKey: AHKHKUZIZWPOPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-(4-methoxybenzoyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-(4-methoxybenzoyl)piperidine-4-carboxamide
• Synonyms: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-1-(4-methoxybenzoyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.903202
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.194537
• LogD (pH = 7.4): 1.1948346
• Log P: 1.1948397
• Molar Refractivity: 106.4644 cm^3
• Polarizability: 40.395653 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.19
• LOG S: -4.45
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4