4-(1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperidin-4-yl)pyridine

• ChemBase ID: 421363
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: c1(c(ccc(c1)CN1CCC(CC1)c1ccncc1)OC)COCC
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C21H28N2O2/c1-3-25-16-20-14-17(4-5-21(20)24-2)15-23-12-8-19(9-13-23)18-6-10-22-11-7-18/h4-7,10-11,14,19H,3,8-9,12-13,15-16H2,1-2H3
• InChIKey: KCTKUKISKAWNCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperidin-4-yl)pyridine
• IUPAC Traditional name: 4-(1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperidin-4-yl)pyridine
• Synonyms: 4-{1-[3-(ethoxymethyl)-4-methoxybenzyl]piperidin-4-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.029469E-4
• LogD (pH = 7.4): 1.8601905
• Log P: 3.0430727
• Molar Refractivity: 102.0083 cm^3
• Polarizability: 39.529976 Å^3
• Polar Surface Area: 34.59 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: 2.53
• LOG S: -1.53
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 7