1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase ID: 795377
• Molecular Formular: C17H22ClNO5
• Molecular Mass: 355.81328
• Monoisotopic Mass: 355.11865049
• SMILES: C1(C(=O)O)(CN(Cc2c(cc3c(c2)OCO3)Cl)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1cc2OCOc2cc1Cl)C(=O)O
• InChI: InChI=1S/C17H22ClNO5/c1-22-6-4-17(16(20)21)3-2-5-19(10-17)9-12-7-14-15(8-13(12)18)24-11-23-14/h7-8H,2-6,9-11H2,1H3,(H,20,21)
• InChIKey: TWODVRBLAWNBMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9919958
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.14974287
• LogD (pH = 7.4): -0.19775748
• Log P: -0.15044054
• Molar Refractivity: 89.1822 cm^3
• Polarizability: 35.159378 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.6
• LOG S: -6.08
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 6