3-chloro-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methylbenzamide

• ChemBase ID: 854693
• Molecular Formular: C22H25ClN2O
• Molecular Mass: 368.8997
• Monoisotopic Mass: 368.16554111
• SMILES: C(=O)(N(C1CN(C2Cc3c(C2)cccc3)CCC1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)N(C1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H25ClN2O/c1-24(22(26)18-8-4-9-19(23)12-18)20-10-5-11-25(15-20)21-13-16-6-2-3-7-17(16)14-21/h2-4,6-9,12,20-21H,5,10-11,13-15H2,1H3
• InChIKey: MAINXHISUNQSAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methylbenzamide
• IUPAC Traditional name: 3-chloro-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methylbenzamide
• Synonyms: 3-chloro-N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4140357
• LogD (pH = 7.4): 3.1044605
• Log P: 4.472282
• Molar Refractivity: 107.3123 cm^3
• Polarizability: 41.10559 Å^3
• Polar Surface Area: 23.55 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: 4.37
• LOG S: -4.9
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3