(3S,4R)-3-ethyl-4-methyl-1-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)piperidin-4-ol

• ChemBase ID: 732290
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: N1(C(=O)c2cc3c4c([nH]c3cc2)CCCC4)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C21H28N2O2/c1-3-15-13-23(11-10-21(15,2)25)20(24)14-8-9-19-17(12-14)16-6-4-5-7-18(16)22-19/h8-9,12,15,22,25H,3-7,10-11,13H2,1-2H3/t15-,21+/m0/s1
• InChIKey: HUHSQQUWYXPELE-YCRPNKLZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-ethyl-4-methyl-1-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)piperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-ethyl-4-methyl-1-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)piperidin-4-ol
• Synonyms: (3S*,4R*)-3-ethyl-4-methyl-1-(2,3,4,9-tetrahydro-1H-carbazol-6-ylcarbonyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.704791
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1088765
• LogD (pH = 7.4): 3.1088765
• Log P: 3.1088767
• Molar Refractivity: 100.9099 cm^3
• Polarizability: 39.476093 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.16
• LOG S: -4.38
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 2