3-(4-chloro-2-methylbenzoyl)-1-(cyclopent-1-ene-1-carbonyl)piperidine

• ChemBase ID: 355384
• Molecular Formular: C19H22ClNO2
• Molecular Mass: 331.83648
• Monoisotopic Mass: 331.13390663
• SMILES: N1(C(=O)C2=CCCC2)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)C1=CCCC1
• InChI: InChI=1S/C19H22ClNO2/c1-13-11-16(20)8-9-17(13)18(22)15-7-4-10-21(12-15)19(23)14-5-2-3-6-14/h5,8-9,11,15H,2-4,6-7,10,12H2,1H3
• InChIKey: ZXUNYVHRRSUEDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-2-methylbenzoyl)-1-(cyclopent-1-ene-1-carbonyl)piperidine
• IUPAC Traditional name: 3-(4-chloro-2-methylbenzoyl)-1-(cyclopent-1-ene-1-carbonyl)piperidine
• Synonyms: (4-chloro-2-methylphenyl)[1-(1-cyclopenten-1-ylcarbonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.452488
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0371065
• LogD (pH = 7.4): 4.0371084
• Log P: 4.0371084
• Molar Refractivity: 93.6274 cm^3
• Polarizability: 35.62169 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.59
• LOG S: -4.71
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3