2-({6-[3-(3-methoxybenzoyl)piperidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase ID: 398103
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: N1(c2cc(ncn2)NCCO)CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: OCCNc1ncnc(c1)N1CCCC(C1)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C19H24N4O3/c1-26-16-6-2-4-14(10-16)19(25)15-5-3-8-23(12-15)18-11-17(20-7-9-24)21-13-22-18/h2,4,6,10-11,13,15,24H,3,5,7-9,12H2,1H3,(H,20,21,22)
• InChIKey: FZRVPYCWVPBBHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6-[3-(3-methoxybenzoyl)piperidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC Traditional name: 2-({6-[3-(3-methoxybenzoyl)piperidin-1-yl]pyrimidin-4-yl}amino)ethanol
• Synonyms: (1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}piperidin-3-yl)(3-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.474514
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.48237965
• LogD (pH = 7.4): 1.7747662
• Log P: 1.9549564
• Molar Refractivity: 102.7722 cm^3
• Polarizability: 37.6117 Å^3
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.83
• LOG S: -4.22
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 7