3-(3-chlorobenzoyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine

• ChemBase ID: 842467
• Molecular Formular: C21H24ClNO3
• Molecular Mass: 373.87316
• Monoisotopic Mass: 373.14447131
• SMILES: C(=O)(C1CN(Cc2cc(c(cc2)OC)OC)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H24ClNO3/c1-25-19-9-8-15(11-20(19)26-2)13-23-10-4-6-17(14-23)21(24)16-5-3-7-18(22)12-16/h3,5,7-9,11-12,17H,4,6,10,13-14H2,1-2H3
• InChIKey: HYXZSTRIWYKBJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorobenzoyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 3-(3-chlorobenzoyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine
• Synonyms: (3-chlorophenyl)[1-(3,4-dimethoxybenzyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.344658
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.054049
• LogD (pH = 7.4): 3.7441397
• Log P: 4.186602
• Molar Refractivity: 104.3769 cm^3
• Polarizability: 40.559055 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.58
• LOG S: -3.4
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4