5-[(3S,4R)-4-amino-3-methoxypiperidine-1-carbonyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 672980
• Molecular Formular: C14H18N4O3
• Molecular Mass: 290.31772
• Monoisotopic Mass: 290.13789046
• SMILES: N1(C(=O)c2cc3[nH]c(=O)[nH]c3cc2)C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C14H18N4O3/c1-21-12-7-18(5-4-9(12)15)13(19)8-2-3-10-11(6-8)17-14(20)16-10/h2-3,6,9,12H,4-5,7,15H2,1H3,(H2,16,17,20)/t9-,12+/m1/s1
• InChIKey: IHDAZZIXDRRNKS-SKDRFNHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3S,4R)-4-amino-3-methoxypiperidine-1-carbonyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-[(3S,4R)-4-amino-3-methoxypiperidine-1-carbonyl]-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-{[(3S*,4R*)-4-amino-3-methoxypiperidin-1-yl]carbonyl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.511197
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.3567123
• LogD (pH = 7.4): -2.264119
• Log P: -0.39258862
• Molar Refractivity: 80.0967 cm^3
• Polarizability: 29.18523 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.31
• LOG S: -1.51
• Polar Surface Area: 104.21 Å^2
• Rotatable Bonds: 2