(3S,4R)-1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-methoxypiperidin-4-amine

• ChemBase ID: 397564
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: c1(C(=O)N2C[C@@H]([C@@H](CC2)N)OC)cc(n[nH]1)C1CC1
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C13H20N4O2/c1-19-12-7-17(5-4-9(12)14)13(18)11-6-10(15-16-11)8-2-3-8/h6,8-9,12H,2-5,7,14H2,1H3,(H,15,16)/t9-,12+/m1/s1
• InChIKey: SKOGRZDLKNFTHN-SKDRFNHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-methoxypiperidin-4-amine
• IUPAC Traditional name: (3S,4R)-1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-3-methoxypiperidin-4-amine
• Synonyms: (3S*,4R*)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-methoxypiperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.833954
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3929002
• LogD (pH = 7.4): -2.2984447
• Log P: -0.9771762
• Molar Refractivity: 71.7155 cm^3
• Polarizability: 27.267458 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.46
• LOG S: -1.19
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 3