1-[1-(5-chloro-2-methylpyrimidine-4-carbonyl)piperidin-4-yl]piperidin-4-ol

• ChemBase ID: 695341
• Molecular Formular: C16H23ClN4O2
• Molecular Mass: 338.83242
• Monoisotopic Mass: 338.15095368
• SMILES: c1(C(=O)N2CCC(N3CCC(CC3)O)CC2)nc(ncc1Cl)C
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1nc(C)ncc1Cl
• InChI: InChI=1S/C16H23ClN4O2/c1-11-18-10-14(17)15(19-11)16(23)21-6-2-12(3-7-21)20-8-4-13(22)5-9-20/h10,12-13,22H,2-9H2,1H3
• InChIKey: MTNGRKPXGUEDAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(5-chloro-2-methylpyrimidine-4-carbonyl)piperidin-4-yl]piperidin-4-ol
• IUPAC Traditional name: 1-[1-(5-chloro-2-methylpyrimidine-4-carbonyl)piperidin-4-yl]piperidin-4-ol
• Synonyms: 1'-[(5-chloro-2-methyl-4-pyrimidinyl)carbonyl]-1,4'-bipiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179257
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1027415
• LogD (pH = 7.4): -1.4261725
• Log P: 0.13038415
• Molar Refractivity: 89.8267 cm^3
• Polarizability: 34.218105 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.38
• LOG S: -2.0
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2