1-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-4-yl}-2-phenylethan-1-ol

• ChemBase ID: 726933
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(C(=O)N2CCC(C(Cc3ccccc3)O)CC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1cnc(nc1C)N(C)C)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-15-18(14-22-21(23-15)24(2)3)20(27)25-11-9-17(10-12-25)19(26)13-16-7-5-4-6-8-16/h4-8,14,17,19,26H,9-13H2,1-3H3
• InChIKey: LYBOMFJXQMZYDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-4-yl}-2-phenylethan-1-ol
• IUPAC Traditional name: 1-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-4-yl}-2-phenylethanol
• Synonyms: 1-(1-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-4-piperidinyl)-2-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.834474
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1165192
• LogD (pH = 7.4): 2.1174774
• Log P: 2.1174896
• Molar Refractivity: 108.1403 cm^3
• Polarizability: 40.260765 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.01
• LOG S: -3.6
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5