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

• ChemBase ID: 717388
• Molecular Formular: C22H30N4O4
• Molecular Mass: 414.498
• Monoisotopic Mass: 414.22670546
• SMILES: n1c(oc2c1cccc2)CN(C(=O)C1CN(C(=O)CC1)CCCN1CCOCC1)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)N(Cc1nc2c(o1)cccc2)C
• InChI: InChI=1S/C22H30N4O4/c1-24(16-20-23-18-5-2-3-6-19(18)30-20)22(28)17-7-8-21(27)26(15-17)10-4-9-25-11-13-29-14-12-25/h2-3,5-6,17H,4,7-16H2,1H3
• InChIKey: DJXJVWLCBDXNKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3020719
• LogD (pH = 7.4): -0.007379548
• Log P: 0.11205989
• Molar Refractivity: 112.0208 cm^3
• Polarizability: 44.63323 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.71
• LOG S: 0.06
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 7