3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1,2-dimethyl-1H-indol-5-ol

• ChemBase ID: 411507
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1c(C)n(c2c1cc(O)cc2)C
• InChI: InChI=1S/C17H22N2O4/c1-10-16(13-7-12(21)3-4-14(13)18(10)2)17(23)19-6-5-11(9-20)15(22)8-19/h3-4,7,11,15,20-22H,5-6,8-9H2,1-2H3/t11-,15-/m1/s1
• InChIKey: HOZLAPYPGZXYAC-IAQYHMDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1,2-dimethyl-1H-indol-5-ol
• IUPAC Traditional name: 3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1,2-dimethylindol-5-ol
• Synonyms: 3-{[(3S*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]carbonyl}-1,2-dimethyl-1H-indol-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.499598
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.23494244
• LogD (pH = 7.4): 0.23156813
• Log P: 0.23498577
• Molar Refractivity: 87.8486 cm^3
• Polarizability: 34.06148 Å^3
• Polar Surface Area: 85.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.9
• LOG S: -1.48
• Polar Surface Area: 85.93 Å^2
• Rotatable Bonds: 2