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

• ChemBase ID: 417371
• Molecular Formular: C23H27ClN2O5
• Molecular Mass: 446.92388
• Monoisotopic Mass: 446.16084965
• SMILES: c1(c2OCOc2ccc1)CN1CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C23H27ClN2O5/c1-28-12-9-25-23(27)16-5-6-20(19(24)13-16)31-18-7-10-26(11-8-18)14-17-3-2-4-21-22(17)30-15-29-21/h2-6,13,18H,7-12,14-15H2,1H3,(H,25,27)
• InChIKey: JUJPLXDEJSDOHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6598425
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7644668
• LogD (pH = 7.4): 2.4279294
• Log P: 2.821473
• Molar Refractivity: 118.1752 cm^3
• Polarizability: 45.882626 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.15
• LOG S: -4.43
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 7