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

• ChemBase ID: 771737
• Molecular Formular: C14H24N4O2
• Molecular Mass: 280.36596
• Monoisotopic Mass: 280.18992603
• SMILES: n1[nH]c(c(c1CCC(=O)N1C[C@@H]([C@@H](CC1)N)OC)C)C
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C14H24N4O2/c1-9-10(2)16-17-12(9)4-5-14(19)18-7-6-11(15)13(8-18)20-3/h11,13H,4-8,15H2,1-3H3,(H,16,17)/t11-,13+/m1/s1
• InChIKey: QZAVCRJEGVKAOD-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.737235
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2133021
• LogD (pH = 7.4): -2.1204908
• Log P: -0.24893543
• Molar Refractivity: 78.2668 cm^3
• Polarizability: 29.950083 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