3-chloro-N-cyclopentyl-4-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]benzamide

• ChemBase ID: 322776
• Molecular Formular: C24H31ClN2O4
• Molecular Mass: 446.96694
• Monoisotopic Mass: 446.19723516
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3oc(cc3)COC)CC2)cc1)Cl)NC1CCCC1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C24H31ClN2O4/c1-29-16-21-8-7-20(30-21)15-27-12-10-19(11-13-27)31-23-9-6-17(14-22(23)25)24(28)26-18-4-2-3-5-18/h6-9,14,18-19H,2-5,10-13,15-16H2,1H3,(H,26,28)
• InChIKey: ITKTVANWGYWGOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-cyclopentyl-4-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]benzamide
• IUPAC Traditional name: 3-chloro-N-cyclopentyl-4-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]benzamide
• Synonyms: 3-chloro-N-cyclopentyl-4-[(1-{[5-(methoxymethyl)-2-furyl]methyl}-4-piperidinyl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.789039
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3065526
• LogD (pH = 7.4): 3.0020761
• Log P: 3.4559412
• Molar Refractivity: 121.6135 cm^3
• Polarizability: 46.89942 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 8

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.95
• LOG S: -5.88
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 7