1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(1H-1,3-benzodiazol-2-yl)propan-1-one

• ChemBase ID: 853114
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N1C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H22N4O2/c1-22-14-10-20(9-8-11(14)17)16(21)7-6-15-18-12-4-2-3-5-13(12)19-15/h2-5,11,14H,6-10,17H2,1H3,(H,18,19)/t11-,14+/m1/s1
• InChIKey: MRQGWHHIKKMRJZ-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(1H-1,3-benzodiazol-2-yl)propan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(1H-1,3-benzodiazol-2-yl)propan-1-one
• Synonyms: (3S*,4R*)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-3-methoxypiperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.825543
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1859717
• LogD (pH = 7.4): -1.8637034
• Log P: 0.011850613
• Molar Refractivity: 83.1482 cm^3
• Polarizability: 33.914467 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.47
• LOG S: -1.81
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 4