2-(2H-1,3-benzodioxol-5-yl)-N-(1-cycloheptylpiperidin-3-yl)acetamide

• ChemBase ID: 662248
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: N1(CC(NC(=O)Cc2cc3c(OCO3)cc2)CCC1)C1CCCCCC1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C21H30N2O3/c24-21(13-16-9-10-19-20(12-16)26-15-25-19)22-17-6-5-11-23(14-17)18-7-3-1-2-4-8-18/h9-10,12,17-18H,1-8,11,13-15H2,(H,22,24)
• InChIKey: ZDGWJCJIPXGILD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-N-(1-cycloheptylpiperidin-3-yl)acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-N-(1-cycloheptylpiperidin-3-yl)acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yl)-N-(1-cycloheptyl-3-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.424912
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.020499477
• LogD (pH = 7.4): 1.2173772
• Log P: 3.3790092
• Molar Refractivity: 100.6969 cm^3
• Polarizability: 39.847477 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.77
• LOG S: -3.32
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4