3-chloro-5-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]pyridine

• ChemBase ID: 334850
• Molecular Formular: C18H19ClN2O3
• Molecular Mass: 346.80806
• Monoisotopic Mass: 346.10842016
• SMILES: C(=O)(c1cc(Cl)cnc1)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)c1cncc(c1)Cl
• InChI: InChI=1S/C18H19ClN2O3/c1-23-16-4-2-3-5-17(16)24-15-6-8-21(9-7-15)18(22)13-10-14(19)12-20-11-13/h2-5,10-12,15H,6-9H2,1H3
• InChIKey: FZIZJDUOODAUCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]pyridine
• IUPAC Traditional name: 3-chloro-5-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]pyridine
• Synonyms: 3-chloro-5-{[4-(2-methoxyphenoxy)-1-piperidinyl]carbonyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.152073
• LogD (pH = 7.4): 2.1521494
• Log P: 2.1521504
• Molar Refractivity: 92.0251 cm^3
• Polarizability: 35.44542 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.32
• LOG S: -3.71
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4