N-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 435940
• Molecular Formular: C20H27N3O5
• Molecular Mass: 389.44548
• Monoisotopic Mass: 389.19507098
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc3c(OCO3)cc2)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H27N3O5/c24-19-4-2-16(13-23(19)6-5-22-7-9-26-10-8-22)20(25)21-12-15-1-3-17-18(11-15)28-14-27-17/h1,3,11,16H,2,4-10,12-14H2,(H,21,25)
• InChIKey: HPBNKBHZGYQERZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.144762
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.84798354
• LogD (pH = 7.4): -0.0027763362
• Log P: 0.031871513
• Molar Refractivity: 102.0335 cm^3
• Polarizability: 39.961155 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.56
• LOG S: -0.37
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 6