1-{4-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one

• ChemBase ID: 541303
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C17H26N2O3/c1-6-13-9-19(8-7-17(13,5)22)16(21)14-10(2)15(12(4)20)18-11(14)3/h13,18,22H,6-9H2,1-5H3/t13-,17+/m0/s1
• InChIKey: JOORWRSQQZGIJX-SUMWQHHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone
• Synonyms: 1-(4-{[(3S*,4R*)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.64
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2
• Log P: 1.41

JChem

• Molar Refractivity: 87.5397 cm^3
• Polarizability: 32.779182 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.468019
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0642821
• LogD (pH = 7.4): 1.064279
• Log P: 1.0642822