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

• ChemBase ID: 625606
• Molecular Formular: C22H26ClNO4
• Molecular Mass: 403.89914
• Monoisotopic Mass: 403.155036
• SMILES: c1(c(c(CN2CC(C(=O)c3cc(Cl)ccc3)CCC2)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C22H26ClNO4/c1-26-19-10-9-17(21(27-2)22(19)28-3)14-24-11-5-7-16(13-24)20(25)15-6-4-8-18(23)12-15/h4,6,8-10,12,16H,5,7,11,13-14H2,1-3H3
• InChIKey: RBXRLRMDXYQTCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.344635
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2755547
• LogD (pH = 7.4): 3.7951114
• Log P: 4.0289307
• Molar Refractivity: 110.8401 cm^3
• Polarizability: 43.085373 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: 4.22
• LOG S: -3.5
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4