1-(3-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-3-oxopropyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 703385
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C21H30N4O3/c1-15-13-24(14-16(2)28-15)17-7-10-23(11-8-17)20(26)9-12-25-19-6-4-3-5-18(19)22-21(25)27/h3-6,15-17H,7-14H2,1-2H3,(H,22,27)/t15-,16+
• InChIKey: MCSYYUXSLXWLEO-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-3-oxopropyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-(3-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-3-oxopropyl)-3H-1,3-benzodiazol-2-one
• Synonyms: 1-(3-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}-3-oxopropyl)-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.91339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2980725
• LogD (pH = 7.4): 0.46806195
• Log P: 1.18727
• Molar Refractivity: 108.8735 cm^3
• Polarizability: 41.522964 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.6
• LOG S: -3.38
• Polar Surface Area: 70.57 Å^2
• Rotatable Bonds: 4