(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(1H-indol-4-ylmethyl)piperidin-3-ol

• ChemBase ID: 494421
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: N1(Cc2c3c([nH]cc3)ccc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1cccc2c1cc[nH]2
• InChI: InChI=1S/C21H22N2O3/c24-19-12-23(11-15-2-1-3-18-16(15)6-8-22-18)9-7-17(19)14-4-5-20-21(10-14)26-13-25-20/h1-6,8,10,17,19,22,24H,7,9,11-13H2/t17-,19+/m0/s1
• InChIKey: RXCUBVLUORUCMK-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.464924
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3888202
• LogD (pH = 7.4): 1.084122
• Log P: 2.9108775
• Molar Refractivity: 99.5242 cm^3
• Polarizability: 39.983032 Å^3
• Polar Surface Area: 57.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.03
• LOG S: -3.33
• Polar Surface Area: 57.72 Å^2
• Rotatable Bonds: 3