(3R,5S)-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 610028
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: n1c([nH]c2c1ccc(c2)CNC(=O)[C@@H]1C[C@H](C(=O)N2CCOCC2)CNC1)C
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C20H27N5O3/c1-13-23-17-3-2-14(8-18(17)24-13)10-22-19(26)15-9-16(12-21-11-15)20(27)25-4-6-28-7-5-25/h2-3,8,15-16,21H,4-7,9-12H2,1H3,(H,22,26)(H,23,24)/t15-,16+/m1/s1
• InChIKey: ZJLYGGYNHAAPJL-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• Synonyms: (3R*,5S*)-N-[(2-methyl-1H-benzimidazol-6-yl)methyl]-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.610196
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.4265027
• LogD (pH = 7.4): -2.204275
• Log P: -0.61276984
• Molar Refractivity: 104.38 cm^3
• Polarizability: 41.681816 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.36
• LOG S: -3.01
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 4