1-methylpiperidin-3-yl (2E)-3-(2-methoxyphenyl)prop-2-enoate hydrochloride

• ChemBase ID: 192121
• Molecular Formular: C16H22ClNO3
• Molecular Mass: 311.80378
• Monoisotopic Mass: 311.12882125
• SMILES: C(=C\C(=O)OC1CN(CCC1)C)/c1c(OC)cccc1.Cl
• Canonical SMILES: COc1ccccc1/C=C/C(=O)OC1CCCN(C1)C.Cl
• InChI: InChI=1S/C16H21NO3.ClH/c1-17-11-5-7-14(12-17)20-16(18)10-9-13-6-3-4-8-15(13)19-2;/h3-4,6,8-10,14H,5,7,11-12H2,1-2H3;1H/b10-9+
• InChIKey: GABKBIOWPGQQCM-RRABGKBLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpiperidin-3-yl (2E)-3-(2-methoxyphenyl)prop-2-enoate hydrochloride
• IUPAC Traditional name: 1-methylpiperidin-3-yl (2E)-3-(2-methoxyphenyl)prop-2-enoate hydrochloride

Database IDs

• PubChem SID: 164248031
• PubChem CID: 17065252

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.20896499
• LogD (pH = 7.4): 1.9830915
• Log P: 2.8418515
• Molar Refractivity: 79.5225 cm^3
• Polarizability: 30.81278 Å^3
• Polar Surface Area: 38.77 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