1-{1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]piperidin-4-yl}piperidin-4-ol

• ChemBase ID: 313365
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C21H29N5O/c1-15-3-4-19(16(2)23-15)20-5-10-22-21(24-20)26-11-6-17(7-12-26)25-13-8-18(27)9-14-25/h3-5,10,17-18,27H,6-9,11-14H2,1-2H3
• InChIKey: HEAHUULYEVIGGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]piperidin-4-yl}piperidin-4-ol
• IUPAC Traditional name: 1-{1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]piperidin-4-yl}piperidin-4-ol
• Synonyms: 1'-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-1,4'-bipiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179257
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4073734
• LogD (pH = 7.4): -0.3224634
• Log P: 1.2595747
• Molar Refractivity: 108.0626 cm^3
• Polarizability: 42.374954 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.36
• LOG S: -2.89
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3