N-(2H-1,3-benzodioxol-5-ylmethyl)-1-cycloheptyl-6-oxopiperidine-3-carboxamide

• ChemBase ID: 866102
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: N1(CC(C(=O)NCc2cc3c(OCO3)cc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H28N2O4/c24-20-10-8-16(13-23(20)17-5-3-1-2-4-6-17)21(25)22-12-15-7-9-18-19(11-15)27-14-26-18/h7,9,11,16-17H,1-6,8,10,12-14H2,(H,22,25)
• InChIKey: SJPCGAVHBOXYEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-cycloheptyl-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-cycloheptyl-6-oxopiperidine-3-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-1-cycloheptyl-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256239
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4755664
• LogD (pH = 7.4): 2.4755666
• Log P: 2.4755666
• Molar Refractivity: 100.5551 cm^3
• Polarizability: 39.547825 Å^3
• Polar Surface Area: 67.87 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: 3.03
• LOG S: -3.51
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4