1-{[5-chloro-3-methoxy-2-(propan-2-yloxy)phenyl]methyl}-3-(methoxymethyl)piperidine

• ChemBase ID: 862007
• Molecular Formular: C18H28ClNO3
• Molecular Mass: 341.87282
• Monoisotopic Mass: 341.17577144
• SMILES: c1(c(c(cc(c1)Cl)OC)OC(C)C)CN1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1cc(Cl)cc(c1OC(C)C)OC
• InChI: InChI=1S/C18H28ClNO3/c1-13(2)23-18-15(8-16(19)9-17(18)22-4)11-20-7-5-6-14(10-20)12-21-3/h8-9,13-14H,5-7,10-12H2,1-4H3
• InChIKey: ORORABRNULBQAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-chloro-3-methoxy-2-(propan-2-yloxy)phenyl]methyl}-3-(methoxymethyl)piperidine
• IUPAC Traditional name: 1-[(5-chloro-2-isopropoxy-3-methoxyphenyl)methyl]-3-(methoxymethyl)piperidine
• Synonyms: 1-(5-chloro-2-isopropoxy-3-methoxybenzyl)-3-(methoxymethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2769481
• LogD (pH = 7.4): 2.9767685
• Log P: 3.4400713
• Molar Refractivity: 94.694 cm^3
• Polarizability: 37.13052 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.71
• LOG S: -3.85
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 7