methyl 2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]acetate dihydrochloride

• ChemBase ID: 55237
• Molecular Formular: C14H22Cl2N2O2
• Molecular Mass: 321.24268
• Monoisotopic Mass: 320.10583331
• SMILES: N1(Cc2cnccc2)CCC(CC(=O)OC)CC1.Cl.Cl
• Canonical SMILES: COC(=O)CC1CCN(CC1)Cc1cccnc1.Cl.Cl
• InChI: InChI=1S/C14H20N2O2.2ClH/c1-18-14(17)9-12-4-7-16(8-5-12)11-13-3-2-6-15-10-13;;/h2-3,6,10,12H,4-5,7-9,11H2,1H3;2*1H
• InChIKey: QSHRKAKQVBEUSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]acetate dihydrochloride
• IUPAC Traditional name: methyl 2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]acetate dihydrochloride
• Synonyms: Methyl [1-(pyridin-3-ylmethyl)piperidin-4-yl]-acetate dihydrochloride

Database IDs

• MDL Number: MFCD13857436
• PubChem SID: 162060000
• PubChem CID: 56773505

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6789823
• LogD (pH = 7.4): 0.087290935
• Log P: 1.1045763
• Molar Refractivity: 70.1699 cm^3
• Polarizability: 27.560812 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false