3-({1-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]piperidin-4-yl}methyl)benzoic acid

• ChemBase ID: 850643
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CCC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1cccc(c1)C(=O)O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C21H25N3O4/c1-14-10-15(2)24(21(28)22-14)13-19(25)23-8-6-16(7-9-23)11-17-4-3-5-18(12-17)20(26)27/h3-5,10,12,16H,6-9,11,13H2,1-2H3,(H,26,27)
• InChIKey: SDQNGTUAVBMVCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]piperidin-4-yl}methyl)benzoic acid
• IUPAC Traditional name: 3-({1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]piperidin-4-yl}methyl)benzoic acid
• Synonyms: 3-({1-[(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)acetyl]-4-piperidinyl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.069496
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.08426223
• LogD (pH = 7.4): -1.5907145
• Log P: 1.527151
• Molar Refractivity: 106.6141 cm^3
• Polarizability: 39.833263 Å^3
• Polar Surface Area: 90.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.07
• LOG S: -3.76
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 5