2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]quinoline-4-carboxylic acid

• ChemBase ID: 559945
• Molecular Formular: C22H20N2O5
• Molecular Mass: 392.4046
• Monoisotopic Mass: 392.13722175
• SMILES: c1(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)nc2c(c(c1)C(=O)O)cccc2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C22H20N2O5/c25-18-11-24(8-7-14(18)13-5-6-19-20(9-13)29-12-28-19)21-10-16(22(26)27)15-3-1-2-4-17(15)23-21/h1-6,9-10,14,18,25H,7-8,11-12H2,(H,26,27)/t14-,18+/m0/s1
• InChIKey: XPMYKGYHKGEUOU-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]quinoline-4-carboxylic acid
• Synonyms: 2-[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]quinoline-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3429017
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.1707594
• LogD (pH = 7.4): 0.43247837
• Log P: 3.1575642
• Molar Refractivity: 105.8146 cm^3
• Polarizability: 41.488518 Å^3
• Polar Surface Area: 92.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.06
• LOG S: -3.82
• Polar Surface Area: 92.12 Å^2
• Rotatable Bonds: 3