3-(3-chlorobenzoyl)-1-[(2,5-dimethoxyphenyl)methyl]piperidine

• ChemBase ID: 790230
• Molecular Formular: C21H24ClNO3
• Molecular Mass: 373.87316
• Monoisotopic Mass: 373.14447131
• SMILES: c1(CN2CC(C(=O)c3cc(Cl)ccc3)CCC2)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)C(=O)c1cccc(c1)Cl)OC
• InChI: InChI=1S/C21H24ClNO3/c1-25-19-8-9-20(26-2)17(12-19)14-23-10-4-6-16(13-23)21(24)15-5-3-7-18(22)11-15/h3,5,7-9,11-12,16H,4,6,10,13-14H2,1-2H3
• InChIKey: YCNUJMXWRHMDSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorobenzoyl)-1-[(2,5-dimethoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 3-(3-chlorobenzoyl)-1-[(2,5-dimethoxyphenyl)methyl]piperidine
• Synonyms: (3-chlorophenyl)[1-(2,5-dimethoxybenzyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.344635
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2111542
• LogD (pH = 7.4): 3.8417315
• Log P: 4.186602
• Molar Refractivity: 104.3769 cm^3
• Polarizability: 40.556847 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: 4.93
• LOG S: -3.43
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4