6-{1-[3-(dimethylamino)benzoyl]piperidin-3-yl}-2-methylpyrimidin-4-ol

• ChemBase ID: 545221
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C19H24N4O2/c1-13-20-17(11-18(24)21-13)15-7-5-9-23(12-15)19(25)14-6-4-8-16(10-14)22(2)3/h4,6,8,10-11,15H,5,7,9,12H2,1-3H3,(H,20,21,24)
• InChIKey: NGHQLBGYFWRECO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[3-(dimethylamino)benzoyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-{1-[3-(dimethylamino)benzoyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• Synonyms: 6-{1-[3-(dimethylamino)benzoyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.997149
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9102962
• LogD (pH = 7.4): 2.9175072
• Log P: 2.9176106
• Molar Refractivity: 99.1752 cm^3
• Polarizability: 36.64074 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.15
• LOG S: -3.12
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3