(4S)-1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-3,3,4-trimethylpiperidin-4-ol

• ChemBase ID: 738874
• Molecular Formular: C17H29N3O3
• Molecular Mass: 323.43046
• Monoisotopic Mass: 323.2208918
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CC[C@](C(C1)(C)C)(C)O)C
• InChI: InChI=1S/C17H29N3O3/c1-6-23-10-9-20-14(11-13(2)18-20)15(21)19-8-7-17(5,22)16(3,4)12-19/h11,22H,6-10,12H2,1-5H3/t17-/m0/s1
• InChIKey: FFVPVMJBANKBES-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-3,3,4-trimethylpiperidin-4-ol
• IUPAC Traditional name: (4S)-1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-3,3,4-trimethylpiperidin-4-ol
• Synonyms: (4S*)-1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-3,3,4-trimethylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.63050705
• LogD (pH = 7.4): 0.6306121
• Log P: 0.63061345
• Molar Refractivity: 101.2161 cm^3
• Polarizability: 34.365417 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.31
• LOG S: -3.13
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5