N-(2H-1,3-benzodioxol-5-ylmethyl)-4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzamide

• ChemBase ID: 779669
• Molecular Formular: C24H26N2O5
• Molecular Mass: 422.47364
• Monoisotopic Mass: 422.18417194
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2cc3c(OCO3)cc2)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H26N2O5/c27-23(25-14-16-1-8-21-22(13-16)30-15-29-21)17-4-6-19(7-5-17)31-20-9-11-26(12-10-20)24(28)18-2-3-18/h1,4-8,13,18,20H,2-3,9-12,14-15H2,(H,25,27)
• InChIKey: XTDWTBXSCSCVJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.036206
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2710938
• LogD (pH = 7.4): 2.271094
• Log P: 2.271094
• Molar Refractivity: 113.9973 cm^3
• Polarizability: 44.082 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.61
• LOG S: -4.77
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6