(3S,4R)-3-ethyl-4-methyl-1-[2-(morpholin-4-yl)pyridine-3-carbonyl]piperidin-4-ol

• ChemBase ID: 585788
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)CC)c(N2CCOCC2)nccc1
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cccnc1N1CCOCC1
• InChI: InChI=1S/C18H27N3O3/c1-3-14-13-21(8-6-18(14,2)23)17(22)15-5-4-7-19-16(15)20-9-11-24-12-10-20/h4-5,7,14,23H,3,6,8-13H2,1-2H3/t14-,18+/m0/s1
• InChIKey: YCAUPZBRYOQDLM-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-ethyl-4-methyl-1-[2-(morpholin-4-yl)pyridine-3-carbonyl]piperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-ethyl-4-methyl-1-[2-(morpholin-4-yl)pyridine-3-carbonyl]piperidin-4-ol
• Synonyms: (3S*,4R*)-3-ethyl-4-methyl-1-[(2-morpholin-4-ylpyridin-3-yl)carbonyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708084
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9292247
• LogD (pH = 7.4): 1.0581542
• Log P: 1.0600952
• Molar Refractivity: 93.9694 cm^3
• Polarizability: 35.37761 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.09
• LOG S: -2.87
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3