(2S,3R)-2-amino-3-methoxy-1-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}butan-1-one

• ChemBase ID: 733067
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)[C@H]([C@H](OC)C)N)CC1)c1cc(OC)ccc1
• Canonical SMILES: CO[C@@H]([C@@H](C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)OC)N)C
• InChI: InChI=1S/C20H28N4O3/c1-13(26-2)18(21)20(25)24-9-7-14(8-10-24)19-17(12-22-23-19)15-5-4-6-16(11-15)27-3/h4-6,11-14,18H,7-10,21H2,1-3H3,(H,22,23)/t13-,18+/m1/s1
• InChIKey: ARQIDBNLCQCRDZ-ACJLOTCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-amino-3-methoxy-1-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}butan-1-one
• IUPAC Traditional name: (2S,3R)-2-amino-3-methoxy-1-{4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}butan-1-one
• Synonyms: (2S,3R)-3-methoxy-1-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1-oxobutan-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.060656
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2528027
• LogD (pH = 7.4): 0.43206975
• Log P: 0.98146445
• Molar Refractivity: 104.8535 cm^3
• Polarizability: 41.714207 Å^3
• Polar Surface Area: 93.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.37
• LOG S: -3.94
• Polar Surface Area: 93.47 Å^2
• Rotatable Bonds: 6