6-[1-(2,3-dihydro-1H-indene-1-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol

• ChemBase ID: 600755
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: C(=O)(C1c2c(CC1)cccc2)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: O=C(C1CCc2c1cccc2)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C20H23N3O2/c1-13-21-18(12-19(24)22-13)15-8-10-23(11-9-15)20(25)17-7-6-14-4-2-3-5-16(14)17/h2-5,12,15,17H,6-11H2,1H3,(H,21,22,24)
• InChIKey: HSPVSRFZWOABJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(2,3-dihydro-1H-indene-1-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-[1-(2,3-dihydro-1H-indene-1-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• Synonyms: 6-[1-(2,3-dihydro-1H-inden-1-ylcarbonyl)-4-piperidinyl]-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.000986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.211777
• LogD (pH = 7.4): 3.2117782
• Log P: 3.211789
• Molar Refractivity: 96.7655 cm^3
• Polarizability: 36.822678 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.44
• LOG S: -2.89
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2