{3-ethyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]piperidin-3-yl}methanol

• ChemBase ID: 718304
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: C(=O)(N1CCC(N2CC(CO)(CCC2)CC)CC1)c1cnccc1
• Canonical SMILES: CCC1(CO)CCCN(C1)C1CCN(CC1)C(=O)c1cccnc1
• InChI: InChI=1S/C19H29N3O2/c1-2-19(15-23)8-4-10-22(14-19)17-6-11-21(12-7-17)18(24)16-5-3-9-20-13-16/h3,5,9,13,17,23H,2,4,6-8,10-12,14-15H2,1H3
• InChIKey: CBZKJKGRPXRQEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-ethyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]piperidin-3-yl}methanol
• IUPAC Traditional name: {3-ethyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]piperidin-3-yl}methanol
• Synonyms: [3-ethyl-1'-(3-pyridinylcarbonyl)-1,4'-bipiperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.071736
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5382447
• LogD (pH = 7.4): -1.2092625
• Log P: 0.8375093
• Molar Refractivity: 95.6114 cm^3
• Polarizability: 36.89147 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.72
• LOG S: -2.23
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4