3-{1-[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]piperidin-2-yl}pyridine

• ChemBase ID: 199558
• Molecular Formular: C18H22Cl2N2O
• Molecular Mass: 353.28608
• Monoisotopic Mass: 352.11091869
• SMILES: C1(C(C1C=C(Cl)Cl)(C)C)C(=O)N1C(c2cnccc2)CCCC1
• Canonical SMILES: ClC(=CC1C(C1(C)C)C(=O)N1CCCCC1c1cccnc1)Cl
• InChI: InChI=1S/C18H22Cl2N2O/c1-18(2)13(10-15(19)20)16(18)17(23)22-9-4-3-7-14(22)12-6-5-8-21-11-12/h5-6,8,10-11,13-14,16H,3-4,7,9H2,1-2H3
• InChIKey: QCKWAKZEHJRBJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]piperidin-2-yl}pyridine
• IUPAC Traditional name: 3-{1-[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]piperidin-2-yl}pyridine

Database IDs

• PubChem SID: 164255468
• PubChem CID: 4270059

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3141878
• LogD (pH = 7.4): 3.3818352
• Log P: 3.3827882
• Molar Refractivity: 104.5434 cm^3
• Polarizability: 36.566105 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Diastereomers
• Classification: Derivatives & analogs of Natural Compounds