3-chloro-4-{[1-(furan-2-ylmethyl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide

• ChemBase ID: 652922
• Molecular Formular: C20H25ClN2O4
• Molecular Mass: 392.8765
• Monoisotopic Mass: 392.15028497
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3occc3)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H25ClN2O4/c1-25-12-8-22-20(24)15-4-5-19(18(21)13-15)27-16-6-9-23(10-7-16)14-17-3-2-11-26-17/h2-5,11,13,16H,6-10,12,14H2,1H3,(H,22,24)
• InChIKey: YPADRJFSNMCENW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-{[1-(furan-2-ylmethyl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide
• IUPAC Traditional name: 3-chloro-4-{[1-(furan-2-ylmethyl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide
• Synonyms: 3-chloro-4-{[1-(2-furylmethyl)-4-piperidinyl]oxy}-N-(2-methoxyethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.659843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07083417
• LogD (pH = 7.4): 1.6714267
• Log P: 2.258486
• Molar Refractivity: 104.7992 cm^3
• Polarizability: 40.28315 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.77
• LOG S: -4.17
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 7