(3R,5S)-5-(morpholine-4-carbonyl)-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 478109
• Molecular Formular: C19H25N5O4
• Molecular Mass: 387.4329
• Monoisotopic Mass: 387.19065431
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC(=O)[C@@H]1C[C@H](C(=O)N2CCOCC2)CNC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C19H25N5O4/c25-17(21-9-12-1-2-15-16(7-12)23-19(27)22-15)13-8-14(11-20-10-13)18(26)24-3-5-28-6-4-24/h1-2,7,13-14,20H,3-6,8-11H2,(H,21,25)(H2,22,23,27)/t13-,14+/m1/s1
• InChIKey: BROLSZDVTWFHQM-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-(morpholine-4-carbonyl)-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-5-(morpholine-4-carbonyl)-N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]piperidine-3-carboxamide
• Synonyms: (3R*,5S*)-5-(morpholin-4-ylcarbonyl)-N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.703637
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.8849676
• LogD (pH = 7.4): -2.4088619
• Log P: -0.8499292
• Molar Refractivity: 104.9656 cm^3
• Polarizability: 39.10565 Å^3
• Polar Surface Area: 111.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.97
• LOG S: -2.51
• Polar Surface Area: 119.32 Å^2
• Rotatable Bonds: 4