N-[(3-chlorophenyl)methyl]-3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)propanamide

• ChemBase ID: 828733
• Molecular Formular: C22H29ClN2O3
• Molecular Mass: 404.93026
• Monoisotopic Mass: 404.18667048
• SMILES: c1(oc(cc1)COC)CN1CCC(CCC(=O)NCc2cc(Cl)ccc2)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)CCC(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C22H29ClN2O3/c1-27-16-21-7-6-20(28-21)15-25-11-9-17(10-12-25)5-8-22(26)24-14-18-3-2-4-19(23)13-18/h2-4,6-7,13,17H,5,8-12,14-16H2,1H3,(H,24,26)
• InChIKey: SZBVGLXUGWQGGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)propanamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)propanamide
• Synonyms: N-(3-chlorobenzyl)-3-(1-{[5-(methoxymethyl)-2-furyl]methyl}-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.710617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3385827
• LogD (pH = 7.4): 2.0880737
• Log P: 3.2221992
• Molar Refractivity: 112.1305 cm^3
• Polarizability: 43.44162 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.61
• LOG S: -4.3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 8