2-methoxy-1-(4-{2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one

• ChemBase ID: 860020
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: N1(C(=O)c2c(OC3CCN(C(=O)COC)CC3)cccc2)[C@H]2C[C@H](N(C2)C)C1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)N1C[C@@H]2C[C@H]1CN2C
• InChI: InChI=1S/C21H29N3O4/c1-22-12-16-11-15(22)13-24(16)21(26)18-5-3-4-6-19(18)28-17-7-9-23(10-8-17)20(25)14-27-2/h3-6,15-17H,7-14H2,1-2H3/t15-,16-/m0/s1
• InChIKey: GVESDIRKKDKZIZ-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-(4-{2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-(4-{2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenoxy}piperidin-1-yl)ethanone
• Synonyms: (1S*,4S*)-2-(2-{[1-(methoxyacetyl)piperidin-4-yl]oxy}benzoyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.83546
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.7409629
• LogD (pH = 7.4): -0.20142096
• Log P: 0.048234414
• Molar Refractivity: 105.8556 cm^3
• Polarizability: 40.886135 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.1
• LOG S: -3.42
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 5