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

• ChemBase ID: 566680
• Molecular Formular: C17H22N6O3
• Molecular Mass: 358.39498
• Monoisotopic Mass: 358.17533859
• SMILES: n1c(N2CCC(n3cncc3)(C(=O)O)CC2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C17H22N6O3/c24-13-2-7-22(11-13)14-1-5-19-16(20-14)21-8-3-17(4-9-21,15(25)26)23-10-6-18-12-23/h1,5-6,10,12-13,24H,2-4,7-9,11H2,(H,25,26)
• InChIKey: MCVRDWHIZOPMII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1753795
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.5327171
• LogD (pH = 7.4): -1.1790645
• Log P: -1.0153025
• Molar Refractivity: 96.1948 cm^3
• Polarizability: 35.40703 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: 0.1
• LOG S: -2.81
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 4