N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 508127
• Molecular Formular: C21H28N4O4
• Molecular Mass: 400.47142
• Monoisotopic Mass: 400.2110554
• SMILES: n1c(oc2c1cccc2)CN(C(=O)C1CN(C(=O)CC1)CCN1CCOCC1)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)N(Cc1nc2c(o1)cccc2)C
• InChI: InChI=1S/C21H28N4O4/c1-23(15-19-22-17-4-2-3-5-18(17)29-19)21(27)16-6-7-20(26)25(14-16)9-8-24-10-12-28-13-11-24/h2-5,16H,6-15H2,1H3
• InChIKey: WBZJOFMWXWRCOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.82775533
• LogD (pH = 7.4): 0.017452305
• Log P: 0.052100156
• Molar Refractivity: 107.1554 cm^3
• Polarizability: 42.794746 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.45
• LOG S: 0.52
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 6