3-(cyclopropylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine-3-carboxylic acid

• ChemBase ID: 596458
• Molecular Formular: C19H25NO4
• Molecular Mass: 331.4061
• Monoisotopic Mass: 331.17835829
• SMILES: C1(C(=O)O)(CN(Cc2cc3c(OCCO3)cc2)CCC1)CC1CC1
• Canonical SMILES: OC(=O)C1(CCCN(C1)Cc1ccc2c(c1)OCCO2)CC1CC1
• InChI: InChI=1S/C19H25NO4/c21-18(22)19(11-14-2-3-14)6-1-7-20(13-19)12-15-4-5-16-17(10-15)24-9-8-23-16/h4-5,10,14H,1-3,6-9,11-13H2,(H,21,22)
• InChIKey: NECSRMQOSHSLBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(cyclopropylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine-3-carboxylic acid
• Synonyms: 3-(cyclopropylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1202016
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1934862
• LogD (pH = 7.4): 0.18987009
• Log P: 0.19437
• Molar Refractivity: 90.2354 cm^3
• Polarizability: 35.47904 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.95
• LOG S: -6.21
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5