1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase ID: 575220
• Molecular Formular: C20H29NO4
• Molecular Mass: 347.44856
• Monoisotopic Mass: 347.20965841
• SMILES: C1(C(=O)O)(CN(Cc2c3OC(Cc3ccc2)(C)C)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1cccc2c1OC(C2)(C)C)C(=O)O
• InChI: InChI=1S/C20H29NO4/c1-19(2)12-15-6-4-7-16(17(15)25-19)13-21-10-5-8-20(14-21,18(22)23)9-11-24-3/h4,6-7H,5,8-14H2,1-3H3,(H,22,23)
• InChIKey: DHACGQKWLRSSBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.267871
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.19817811
• LogD (pH = 7.4): 0.19393925
• Log P: 0.19944142
• Molar Refractivity: 97.4403 cm^3
• Polarizability: 37.978703 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.97
• LOG S: -6.34
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6