bis(2-(1-propylpiperidin-4-yl)acetic acid) hydrochloride

• ChemBase ID: 144066
• Molecular Formular: C20H39ClN2O4
• Molecular Mass: 406.98766
• Monoisotopic Mass: 406.25983542
• SMILES: CCCN1CCC(CC1)CC(=O)O.CCCN1CCC(CC1)CC(=O)O.Cl
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)O.CCCN1CCC(CC1)CC(=O)O.Cl
• InChI: InChI=1S/2C10H19NO2.ClH/c2*1-2-5-11-6-3-9(4-7-11)8-10(12)13;/h2*9H,2-8H2,1H3,(H,12,13);1H
• InChIKey: VBMSDLCGCJEXSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-(1-propylpiperidin-4-yl)acetic acid) hydrochloride
• IUPAC Traditional name: bis((1-propylpiperidin-4-yl)acetic acid) hydrochloride
• Synonyms: (1-Propylpiperidin-4-yl)acetic acid hemihydrochloride

Database IDs

• MDL Number: MFCD18071242
• PubChem SID: 162238283
• PubChem CID: 53398914

CALCULATED PROPERTIES

• Acid pKa: 4.578134
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4375448
• LogD (pH = 7.4): -1.3995953
• Log P: -1.3992381
• Molar Refractivity: 52.2177 cm^3
• Polarizability: 20.459267 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C20H39ClN2O4

DETAILS

Sigma Aldrich - CBR00957

Other Notes
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