1-methylpiperidin-3-yl 3,4-dimethoxybenzoate hydrochloride

• ChemBase ID: 191279
• Molecular Formular: C15H22ClNO4
• Molecular Mass: 315.79248
• Monoisotopic Mass: 315.12373587
• SMILES: C(=O)(c1cc(c(cc1)OC)OC)OC1CN(CCC1)C.Cl
• Canonical SMILES: COc1cc(ccc1OC)C(=O)OC1CCCN(C1)C.Cl
• InChI: InChI=1S/C15H21NO4.ClH/c1-16-8-4-5-12(10-16)20-15(17)11-6-7-13(18-2)14(9-11)19-3;/h6-7,9,12H,4-5,8,10H2,1-3H3;1H
• InChIKey: DACJPNNHAMNVSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpiperidin-3-yl 3,4-dimethoxybenzoate hydrochloride
• IUPAC Traditional name: 1-methylpiperidin-3-yl 3,4-dimethoxybenzoate hydrochloride

Database IDs

• PubChem SID: 164247189
• PubChem CID: 52993713

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.20423658
• LogD (pH = 7.4): 1.5420443
• Log P: 2.1455894
• Molar Refractivity: 76.24 cm^3
• Polarizability: 29.79939 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds