1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 395917
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(c2nc(N3CC(CC3)O)ccn2)CC1
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C18H24N6O3/c1-13-10-20-24(11-13)18(16(26)27)4-8-22(9-5-18)17-19-6-2-15(21-17)23-7-3-14(25)12-23/h2,6,10-11,14,25H,3-5,7-9,12H2,1H3,(H,26,27)
• InChIKey: RUZAOXUCIOGVOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.325122
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.45767152
• LogD (pH = 7.4): -1.0418787
• Log P: -0.44279534
• Molar Refractivity: 112.2879 cm^3
• Polarizability: 37.15638 Å^3
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.94
• LOG S: -2.32
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 4