4-[3-(3-methoxybenzoyl)piperidin-1-yl]-6-(propan-2-yl)pyrimidine

• ChemBase ID: 831565
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(N2CC(C(=O)c3cc(OC)ccc3)CCC2)cc(ncn1)C(C)C
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)c1ncnc(c1)C(C)C
• InChI: InChI=1S/C20H25N3O2/c1-14(2)18-11-19(22-13-21-18)23-9-5-7-16(12-23)20(24)15-6-4-8-17(10-15)25-3/h4,6,8,10-11,13-14,16H,5,7,9,12H2,1-3H3
• InChIKey: VTIDOWJZBRVHHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-methoxybenzoyl)piperidin-1-yl]-6-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 4-isopropyl-6-[3-(3-methoxybenzoyl)piperidin-1-yl]pyrimidine
• Synonyms: [1-(6-isopropylpyrimidin-4-yl)piperidin-3-yl](3-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.120827
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.460056
• LogD (pH = 7.4): 3.9410572
• Log P: 3.952715
• Molar Refractivity: 99.7655 cm^3
• Polarizability: 37.60145 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.46
• LOG S: -4.63
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 5