4-{1-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperidin-4-yl}pyridine

• ChemBase ID: 795412
• Molecular Formular: C19H23ClN2O2
• Molecular Mass: 346.85112
• Monoisotopic Mass: 346.14480567
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: COc1c(CN2CCC(CC2)c2ccncc2)cc(cc1OC)Cl
• InChI: InChI=1S/C19H23ClN2O2/c1-23-18-12-17(20)11-16(19(18)24-2)13-22-9-5-15(6-10-22)14-3-7-21-8-4-14/h3-4,7-8,11-12,15H,5-6,9-10,13H2,1-2H3
• InChIKey: PNVLUQPNDDHGHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperidin-4-yl}pyridine
• IUPAC Traditional name: 4-{1-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperidin-4-yl}pyridine
• Synonyms: 4-[1-(5-chloro-2,3-dimethoxybenzyl)piperidin-4-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.064809
• LogD (pH = 7.4): 2.8576164
• Log P: 3.2568614
• Molar Refractivity: 96.9606 cm^3
• Polarizability: 37.68448 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.0
• LOG S: -1.98
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 5