3-(3-chlorobenzoyl)-1-[(2,4,6-trimethoxyphenyl)methyl]piperidine

• ChemBase ID: 614892
• Molecular Formular: C22H26ClNO4
• Molecular Mass: 403.89914
• Monoisotopic Mass: 403.155036
• SMILES: c1(c(cc(cc1OC)OC)OC)CN1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1CN1CCCC(C1)C(=O)c1cccc(c1)Cl)OC
• InChI: InChI=1S/C22H26ClNO4/c1-26-18-11-20(27-2)19(21(12-18)28-3)14-24-9-5-7-16(13-24)22(25)15-6-4-8-17(23)10-15/h4,6,8,10-12,16H,5,7,9,13-14H2,1-3H3
• InChIKey: GPFWVZSWUJTBFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorobenzoyl)-1-[(2,4,6-trimethoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 3-(3-chlorobenzoyl)-1-[(2,4,6-trimethoxyphenyl)methyl]piperidine
• Synonyms: (3-chlorophenyl)[1-(2,4,6-trimethoxybenzyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.344614
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4437773
• LogD (pH = 7.4): 3.859455
• Log P: 4.0289307
• Molar Refractivity: 110.8401 cm^3
• Polarizability: 43.082615 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.92
• LOG S: -3.66
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4