2-[1-(propan-2-yl)piperidin-4-yl]acetic acid hydrate

• ChemBase ID: 310253
• Molecular Formular: C10H21NO3
• Molecular Mass: 203.27864
• Monoisotopic Mass: 203.15214354
• SMILES: N1(CCC(CC(=O)O)CC1)C(C)C.O
• Canonical SMILES: CC(N1CCC(CC1)CC(=O)O)C.O
• InChI: InChI=1S/C10H19NO2.H2O/c1-8(2)11-5-3-9(4-6-11)7-10(12)13;/h8-9H,3-7H2,1-2H3,(H,12,13);1H2
• InChIKey: HQNSEIQRMVPILY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(propan-2-yl)piperidin-4-yl]acetic acid hydrate
• IUPAC Traditional name: (1-isopropylpiperidin-4-yl)acetic acid hydrate
• Synonyms: (1-isopropyl-4-piperidinyl)acetic acid hydrate

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.543104
• LogD (pH = 7.4): -1.5055108
• Log P: -1.5050925
• Molar Refractivity: 52.1125 cm^3
• Polarizability: 20.459267 Å^3
• Polar Surface Area: 40.54 Å^2