3-(4-chlorobenzoyl)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidine

• ChemBase ID: 389236
• Molecular Formular: C21H22ClNO4
• Molecular Mass: 387.85668
• Monoisotopic Mass: 387.12373587
• SMILES: c12c(OCO2)cc(cc1OC)CN1CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)C(=O)c2ccc(cc2)Cl)cc2c1OCO2
• InChI: InChI=1S/C21H22ClNO4/c1-25-18-9-14(10-19-21(18)27-13-26-19)11-23-8-2-3-16(12-23)20(24)15-4-6-17(22)7-5-15/h4-7,9-10,16H,2-3,8,11-13H2,1H3
• InChIKey: GKDJNMKPCKTWKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorobenzoyl)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidine
• IUPAC Traditional name: 3-(4-chlorobenzoyl)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidine
• Synonyms: (4-chlorophenyl){1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.451553
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1037436
• LogD (pH = 7.4): 3.6823575
• Log P: 3.9675066
• Molar Refractivity: 103.6806 cm^3
• Polarizability: 40.52297 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.48
• LOG S: -2.83
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4