2-[1-(3,5-dichloro-4-methylbenzoyl)piperidin-2-yl]pyridine

• ChemBase ID: 671401
• Molecular Formular: C18H18Cl2N2O
• Molecular Mass: 349.25432
• Monoisotopic Mass: 348.07961857
• SMILES: N1(C(=O)c2cc(c(c(c2)Cl)C)Cl)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C18H18Cl2N2O/c1-12-14(19)10-13(11-15(12)20)18(23)22-9-5-3-7-17(22)16-6-2-4-8-21-16/h2,4,6,8,10-11,17H,3,5,7,9H2,1H3
• InChIKey: YHMJMKYCEALAOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3,5-dichloro-4-methylbenzoyl)piperidin-2-yl]pyridine
• IUPAC Traditional name: 2-[1-(3,5-dichloro-4-methylbenzoyl)piperidin-2-yl]pyridine
• Synonyms: 2-[1-(3,5-dichloro-4-methylbenzoyl)-2-piperidinyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.629081
• LogD (pH = 7.4): 4.6431613
• Log P: 4.643344
• Molar Refractivity: 93.4014 cm^3
• Polarizability: 35.84732 Å^3
• Polar Surface Area: 33.2 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: 3.58
• LOG S: -3.5
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2