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

• ChemBase ID: 387478
• Molecular Formular: C22H24ClNO4
• Molecular Mass: 401.88326
• Monoisotopic Mass: 401.13938593
• SMILES: C(=O)(c1c(cc(cc1)Cl)C)C1CN(Cc2cc3c(c(c2)OC)OCO3)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)C(=O)c2ccc(cc2C)Cl)cc2c1OCO2
• InChI: InChI=1S/C22H24ClNO4/c1-14-8-17(23)5-6-18(14)21(25)16-4-3-7-24(12-16)11-15-9-19(26-2)22-20(10-15)27-13-28-22/h5-6,8-10,16H,3-4,7,11-13H2,1-2H3
• InChIKey: LDTINLLFKAYLSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.556904
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.614252
• LogD (pH = 7.4): 4.194322
• Log P: 4.480928
• Molar Refractivity: 108.7218 cm^3
• Polarizability: 42.285667 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: 4.98
• LOG S: -3.29
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4