(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(1H-indole-3-carbonyl)piperidin-3-ol

• ChemBase ID: 336184
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)c[nH]c2c1cccc2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H20N2O4/c24-18-11-23(21(25)16-10-22-17-4-2-1-3-15(16)17)8-7-14(18)13-5-6-19-20(9-13)27-12-26-19/h1-6,9-10,14,18,22,24H,7-8,11-12H2/t14-,18+/m0/s1
• InChIKey: XHAGNLYIIULRFB-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(1H-indole-3-carbonyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(1H-indole-3-carbonyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-ylcarbonyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.332295
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.267473
• LogD (pH = 7.4): 2.2674725
• Log P: 2.267473
• Molar Refractivity: 99.8533 cm^3
• Polarizability: 39.52177 Å^3
• Polar Surface Area: 74.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.26
• LOG S: -3.79
• Polar Surface Area: 74.79 Å^2
• Rotatable Bonds: 2