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

• ChemBase ID: 599543
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H20N2O4/c24-18-11-23(21(25)15-1-3-17-14(9-15)5-7-22-17)8-6-16(18)13-2-4-19-20(10-13)27-12-26-19/h1-5,7,9-10,16,18,22,24H,6,8,11-12H2/t16-,18+/m0/s1
• InChIKey: PZNRHCFZSKEYGA-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.452521
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.267473
• LogD (pH = 7.4): 2.267473
• Log P: 2.267473
• Molar Refractivity: 99.8533 cm^3
• Polarizability: 39.51449 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: 1.39
• LOG S: -3.04
• Polar Surface Area: 74.79 Å^2
• Rotatable Bonds: 2