1-[(2,3-dichloro-4-methylphenyl)methyl]piperidine-4-carbonitrile

• ChemBase ID: 734185
• Molecular Formular: C14H16Cl2N2
• Molecular Mass: 283.19624
• Monoisotopic Mass: 282.06905388
• SMILES: c1(c(c(c(cc1)C)Cl)Cl)CN1CCC(C#N)CC1
• Canonical SMILES: N#CC1CCN(CC1)Cc1ccc(c(c1Cl)Cl)C
• InChI: InChI=1S/C14H16Cl2N2/c1-10-2-3-12(14(16)13(10)15)9-18-6-4-11(8-17)5-7-18/h2-3,11H,4-7,9H2,1H3
• InChIKey: VAADXCUQPBYXIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-dichloro-4-methylphenyl)methyl]piperidine-4-carbonitrile
• IUPAC Traditional name: 1-[(2,3-dichloro-4-methylphenyl)methyl]piperidine-4-carbonitrile
• Synonyms: 1-(2,3-dichloro-4-methylbenzyl)piperidine-4-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7764735
• LogD (pH = 7.4): 3.721518
• Log P: 3.7672129
• Molar Refractivity: 76.6127 cm^3
• Polarizability: 29.390602 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.1
• LOG S: -3.17
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2