3-(3-chlorobenzoyl)-1-(2,3-dihydro-1H-inden-2-yl)piperidine

• ChemBase ID: 518254
• Molecular Formular: C21H22ClNO
• Molecular Mass: 339.85848
• Monoisotopic Mass: 339.13899201
• SMILES: N1(C2Cc3c(C2)cccc3)CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H22ClNO/c22-19-9-3-7-17(11-19)21(24)18-8-4-10-23(14-18)20-12-15-5-1-2-6-16(15)13-20/h1-3,5-7,9,11,18,20H,4,8,10,12-14H2
• InChIKey: DTWVFQMWENAJRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorobenzoyl)-1-(2,3-dihydro-1H-inden-2-yl)piperidine
• IUPAC Traditional name: 3-(3-chlorobenzoyl)-1-(2,3-dihydro-1H-inden-2-yl)piperidine
• Synonyms: (3-chlorophenyl)[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.3451
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7401209
• LogD (pH = 7.4): 3.375434
• Log P: 4.890261
• Molar Refractivity: 99.1853 cm^3
• Polarizability: 38.331326 Å^3
• Polar Surface Area: 20.31 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: 4.95
• LOG S: -4.78
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3