1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase ID: 497078
• Molecular Formular: C14H24N4O2
• Molecular Mass: 280.36596
• Monoisotopic Mass: 280.18992603
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H24N4O2/c1-9-11(10(2)17-16-9)4-5-14(19)18-7-6-12(15)13(8-18)20-3/h12-13H,4-8,15H2,1-3H3,(H,16,17)/t12-,13+/m1/s1
• InChIKey: ZVROZNUODANORI-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• Synonyms: (3S*,4R*)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-methoxypiperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.194396
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.472457
• LogD (pH = 7.4): -2.3764982
• Log P: -0.5049026
• Molar Refractivity: 78.2409 cm^3
• Polarizability: 29.947151 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: 0.12
• LOG S: -2.66
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 4